N-benzylpropan-2-imine;N-benzyl-1,1,1-trifluoro-2-methylpropan-2-amine;tert-butyl N-[6-(tert-butylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate;tert-butyl N-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-N-(oxan-4-ylmethyl)carbamate;phenylmethanamine;propan-2-one;bis(1,1,1-trifluoro-2-methylpropan-2-amine);dihydrochloride

C77H116Cl3F9N14O7 — CID 161039394

IUPACN-benzylpropan-2-imine;N-benzyl-1,1,1-trifluoro-2-methylpropan-2-amine;tert-butyl N-[6-(tert-butylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate;tert-butyl N-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-N-(oxan-4-ylmethyl)carbamate;phenylmethanamine;propan-2-one;bis(1,1,1-trifluoro-2-methylpropan-2-amine);dihydrochloride
SMILESCC(C)(C)Nc1cc(N(CC2CCOCC2)C(=O)OC(C)(C)C)c2nccn2n1.CC(C)(C)OC(=O)N(CC1CCOCC1)c1cc(Cl)nn2ccnc12.CC(C)(N)C(F)(F)F.CC(C)(N)C(F)(F)F.CC(C)(NCc1ccccc1)C(F)(F)F.CC(C)=NCc1ccccc1.CC(C)=O.Cl.Cl.NCc1ccccc1
InChIInChI=1S/C21H33N5O3.C17H23ClN4O3.C11H14F3N.C10H13N.C7H9N.2C4H8F3N.C3H6O.2ClH/c1-20(2,3)23-17-13-16(18-22-9-10-26(18)24-17)25(19(27)29-21(4,5)6)14-15-7-11-28-12-8-15;1-17(2,3)25-16(23)21(11-12-4-8-24-9-5-12)13-10-14(18)20-22-7-6-19-15(13)22;1-10(2,11(12,13)14)15-8-9-6-4-3-5-7-9;1-9(2)11-8-10-6-4-3-5-7-10;8-6-7-4-2-1-3-5-7;2*1-3(2,8)4(5,6)7;1-3(2)4;;/h9-10,13,15H,7-8,11-12,14H2,1-6H3,(H,23,24);6-7,10,12H,4-5,8-9,11H2,1-3H3;3-7,15H,8H2,1-2H3;3-7H,8H2,1-2H3;1-5H,6,8H2;2*8H2,1-2H3;1-2H3;2*1H
InChIKeyHDASXOZGTKRJHM-UHFFFAOYSA-N
MW1627.21 g/mol
LogP18.60
Rot. Bonds13

About N-benzylpropan-2-imine;N-benzyl-1,1,1-trifluoro-2-methylpropan-2-amine;tert-butyl N-[6-(tert-butylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate;tert-butyl N-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-N-(oxan-4-ylmethyl)carbamate;phenylmethanamine;propan-2-one;bis(1,1,1-trifluoro-2-methylpropan-2-amine);dihydrochloride

N-benzylpropan-2-imine;N-benzyl-1,1,1-trifluoro-2-methylpropan-2-amine;tert-butyl N-[6-(tert-butylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate;tert-butyl N-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-N-(oxan-4-ylmethyl)carbamate;phenylmethanamine;propan-2-one;bis(1,1,1-trifluoro-2-methylpropan-2-amine);dihydrochloride (PubChem CID 161039394) has the molecular formula C77H116Cl3F9N14O7 and a molecular weight of 1627.21 g/mol. Its IUPAC name is N-benzylpropan-2-imine;N-benzyl-1,1,1-trifluoro-2-methylpropan-2-amine;tert-butyl N-[6-(tert-butylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate;tert-butyl N-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-N-(oxan-4-ylmethyl)carbamate;phenylmethanamine;propan-2-one;bis(1,1,1-trifluoro-2-methylpropan-2-amine);dihydrochloride.

Molecular Properties

Compound NameN-benzylpropan-2-imine;N-benzyl-1,1,1-trifluoro-2-methylpropan-2-amine;tert-butyl N-[6-(tert-butylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate;tert-butyl N-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-N-(oxan-4-ylmethyl)carbamate;phenylmethanamine;propan-2-one;bis(1,1,1-trifluoro-2-methylpropan-2-amine);dihydrochloride
PubChem CID161039394
Molecular FormulaC77H116Cl3F9N14O7
Molecular Weight1627.21 g/mol
Exact Mass1624.81
IUPAC NameN-benzylpropan-2-imine;N-benzyl-1,1,1-trifluoro-2-methylpropan-2-amine;tert-butyl N-[6-(tert-butylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate;tert-butyl N-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-N-(oxan-4-ylmethyl)carbamate;phenylmethanamine;propan-2-one;bis(1,1,1-trifluoro-2-methylpropan-2-amine);dihydrochloride
SMILESCC(C)(C)Nc1cc(N(CC2CCOCC2)C(=O)OC(C)(C)C)c2nccn2n1.CC(C)(C)OC(=O)N(CC1CCOCC1)c1cc(Cl)nn2ccnc12.CC(C)(N)C(F)(F)F.CC(C)(N)C(F)(F)F.CC(C)(NCc1ccccc1)C(F)(F)F.CC(C)=NCc1ccccc1.CC(C)=O.Cl.Cl.NCc1ccccc1
InChIInChI=1S/C21H33N5O3.C17H23ClN4O3.C11H14F3N.C10H13N.C7H9N.2C4H8F3N.C3H6O.2ClH/c1-20(2,3)23-17-13-16(18-22-9-10-26(18)24-17)25(19(27)29-21(4,5)6)14-15-7-11-28-12-8-15;1-17(2,3)25-16(23)21(11-12-4-8-24-9-5-12)13-10-14(18)20-22-7-6-19-15(13)22;1-10(2,11(12,13)14)15-8-9-6-4-3-5-7-9;1-9(2)11-8-10-6-4-3-5-7-10;8-6-7-4-2-1-3-5-7;2*1-3(2,8)4(5,6)7;1-3(2)4;;/h9-10,13,15H,7-8,11-12,14H2,1-6H3,(H,23,24);6-7,10,12H,4-5,8-9,11H2,1-3H3;3-7,15H,8H2,1-2H3;3-7H,8H2,1-2H3;1-5H,6,8H2;2*8H2,1-2H3;1-2H3;2*1H
InChIKeyHDASXOZGTKRJHM-UHFFFAOYSA-N
XLogP18.60
TPSA269.47 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001627.21
LogP ≤ 518.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-[3-[[5-(trifluoromethyl)-4-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]methyl]pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate
CID 126675836
[1-[6-[1-[(2-Aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-4-yl] 2,2,2-trifluoroacetate
CID 129097499
[1-[6-[1-[(2-Aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-3-methylpiperidin-3-yl] 2,2,2-trifluoroacetate
CID 129097651
[1-[6-[1-[(2-Aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-4-methylpiperidin-4-yl] 2,2,2-trifluoroacetate
CID 129097827
[1-[6-[1-[(2-Aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-4-(trifluoromethyl)piperidin-4-yl] 2,2,2-trifluoroacetate
CID 129097965
[1-[6-[1-[(2-Aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)piperidin-3-yl] 2,2,2-trifluoroacetate
CID 129098035
methyl N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-[2-(methoxycarbonylamino)ethyl]piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate
CID 134225460
[(3S)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-3-yl] 2,2,2-trifluoroacetate
CID 146232797
[(3R,5R)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-5-fluoropiperidin-3-yl] 2,2,2-trifluoroacetate
CID 146232807
tert-butyl N-[(3S,4S)-8-[5-chloro-3-(3-chloro-2-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 149966508
tert-butyl N-[(3S,4S)-8-[3-(3-chloro-2-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 150510931
methyl N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate;methyl N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate
CID 158522717

Frequently Asked Questions

What is the IUPAC name of N-benzylpropan-2-imine;N-benzyl-1,1,1-trifluoro-2-methylpropan-2-amine;tert-butyl N-[6-(tert-butylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate;tert-butyl N-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-N-(oxan-4-ylmethyl)carbamate;phenylmethanamine;propan-2-one;bis(1,1,1-trifluoro-2-methylpropan-2-amine);dihydrochloride?
The IUPAC name of N-benzylpropan-2-imine;N-benzyl-1,1,1-trifluoro-2-methylpropan-2-amine;tert-butyl N-[6-(tert-butylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate;tert-butyl N-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-N-(oxan-4-ylmethyl)carbamate;phenylmethanamine;propan-2-one;bis(1,1,1-trifluoro-2-methylpropan-2-amine);dihydrochloride (CID 161039394) is N-benzylpropan-2-imine;N-benzyl-1,1,1-trifluoro-2-methylpropan-2-amine;tert-butyl N-[6-(tert-butylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate;tert-butyl N-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-N-(oxan-4-ylmethyl)carbamate;phenylmethanamine;propan-2-one;bis(1,1,1-trifluoro-2-methylpropan-2-amine);dihydrochloride.
What is the SMILES notation for N-benzylpropan-2-imine;N-benzyl-1,1,1-trifluoro-2-methylpropan-2-amine;tert-butyl N-[6-(tert-butylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate;tert-butyl N-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-N-(oxan-4-ylmethyl)carbamate;phenylmethanamine;propan-2-one;bis(1,1,1-trifluoro-2-methylpropan-2-amine);dihydrochloride?
The canonical SMILES for N-benzylpropan-2-imine;N-benzyl-1,1,1-trifluoro-2-methylpropan-2-amine;tert-butyl N-[6-(tert-butylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate;tert-butyl N-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-N-(oxan-4-ylmethyl)carbamate;phenylmethanamine;propan-2-one;bis(1,1,1-trifluoro-2-methylpropan-2-amine);dihydrochloride is CC(C)(C)Nc1cc(N(CC2CCOCC2)C(=O)OC(C)(C)C)c2nccn2n1.CC(C)(C)OC(=O)N(CC1CCOCC1)c1cc(Cl)nn2ccnc12.CC(C)(N)C(F)(F)F.CC(C)(N)C(F)(F)F.CC(C)(NCc1ccccc1)C(F)(F)F.CC(C)=NCc1ccccc1.CC(C)=O.Cl.Cl.NCc1ccccc1.
What is the InChIKey of N-benzylpropan-2-imine;N-benzyl-1,1,1-trifluoro-2-methylpropan-2-amine;tert-butyl N-[6-(tert-butylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate;tert-butyl N-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-N-(oxan-4-ylmethyl)carbamate;phenylmethanamine;propan-2-one;bis(1,1,1-trifluoro-2-methylpropan-2-amine);dihydrochloride?
The InChIKey is HDASXOZGTKRJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3.C17H23ClN4O3.C11H14F3N.C10H13N.C7H9N.2C4H8F3N.C3H6O.2ClH/c1-20(2,3)23-17-13-16(18-22-9-10-26(18)24-17)25(19(27)29-21(4,5)6)14-15-7-11-28-12-8-15;1-17(2,3)25-16(23)21(11-12-4-8-24-9-5-12)13-10-14(18)20-22-7-6-19-15(13)22;1-10(2,11(12,13)14)15-8-9-6-4-3-5-7-9;1-9(2)11-8-10-6-4-3-5-7-10;8-6-7-4-2-1-3-5-7;2*1-3(2,8)4(5,6)7;1-3(2)4;;/h9-10,13,15H,7-8,11-12,14H2,1-6H3,(H,23,24);6-7,10,12H,4-5,8-9,11H2,1-3H3;3-7,15H,8H2,1-2H3;3-7H,8H2,1-2H3;1-5H,6,8H2;2*8H2,1-2H3;1-2H3;2*1H.
What are the key properties of N-benzylpropan-2-imine;N-benzyl-1,1,1-trifluoro-2-methylpropan-2-amine;tert-butyl N-[6-(tert-butylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate;tert-butyl N-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-N-(oxan-4-ylmethyl)carbamate;phenylmethanamine;propan-2-one;bis(1,1,1-trifluoro-2-methylpropan-2-amine);dihydrochloride?
N-benzylpropan-2-imine;N-benzyl-1,1,1-trifluoro-2-methylpropan-2-amine;tert-butyl N-[6-(tert-butylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate;tert-butyl N-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-N-(oxan-4-ylmethyl)carbamate;phenylmethanamine;propan-2-one;bis(1,1,1-trifluoro-2-methylpropan-2-amine);dihydrochloride has a molecular weight of 1627.21 g/mol, XLogP of 18.60, 13 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylpropan-2-imine;N-benzyl-1,1,1-trifluoro-2-methylpropan-2-amine;tert-butyl N-[6-(tert-butylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate;tert-butyl N-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-N-(oxan-4-ylmethyl)carbamate;phenylmethanamine;propan-2-one;bis(1,1,1-trifluoro-2-methylpropan-2-amine);dihydrochloride is sourced from PubChem (CID 161039394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).