N-tert-butylbutan-1-amine;tert-butyl N-[2-(tert-butylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;2-methylpropan-2-amine;2,2,2-trifluoroacetic acid

C34H72F3N5O7 — CID 158351445

IUPACN-tert-butylbutan-1-amine;tert-butyl N-[2-(tert-butylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;2-methylpropan-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)N.CCCCNC(C)(C)C.CN(CC=O)C(=O)OC(C)(C)C.CN(CCNC(C)(C)C)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C12H26N2O2.C8H15NO3.C8H19N.C4H11N.C2HF3O2/c1-11(2,3)13-8-9-14(7)10(15)16-12(4,5)6;1-8(2,3)12-7(11)9(4)5-6-10;1-5-6-7-9-8(2,3)4;1-4(2,3)5;3-2(4,5)1(6)7/h13H,8-9H2,1-7H3;6H,5H2,1-4H3;9H,5-7H2,1-4H3;5H2,1-3H3;(H,6,7)
InChIKeyLGFNJIBHZLUTCZ-UHFFFAOYSA-N
MW719.97 g/mol
LogP6.85
Rot. Bonds8

About N-tert-butylbutan-1-amine;tert-butyl N-[2-(tert-butylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;2-methylpropan-2-amine;2,2,2-trifluoroacetic acid

N-tert-butylbutan-1-amine;tert-butyl N-[2-(tert-butylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;2-methylpropan-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 158351445) has the molecular formula C34H72F3N5O7 and a molecular weight of 719.97 g/mol. Its IUPAC name is N-tert-butylbutan-1-amine;tert-butyl N-[2-(tert-butylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;2-methylpropan-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-tert-butylbutan-1-amine;tert-butyl N-[2-(tert-butylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;2-methylpropan-2-amine;2,2,2-trifluoroacetic acid
PubChem CID158351445
Molecular FormulaC34H72F3N5O7
Molecular Weight719.97 g/mol
Exact Mass719.54
IUPAC NameN-tert-butylbutan-1-amine;tert-butyl N-[2-(tert-butylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;2-methylpropan-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)N.CCCCNC(C)(C)C.CN(CC=O)C(=O)OC(C)(C)C.CN(CCNC(C)(C)C)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C12H26N2O2.C8H15NO3.C8H19N.C4H11N.C2HF3O2/c1-11(2,3)13-8-9-14(7)10(15)16-12(4,5)6;1-8(2,3)12-7(11)9(4)5-6-10;1-5-6-7-9-8(2,3)4;1-4(2,3)5;3-2(4,5)1(6)7/h13H,8-9H2,1-7H3;6H,5H2,1-4H3;9H,5-7H2,1-4H3;5H2,1-3H3;(H,6,7)
InChIKeyLGFNJIBHZLUTCZ-UHFFFAOYSA-N
XLogP6.85
TPSA163.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.97
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[(1-amino-2-methylpropan-2-yl)amino]acetate;ethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]acetate;2,2,2-trifluoroacetaldehyde
CID 158565026
tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-butyl-N-methylacetamide;tert-butyl N-methyl-N-[2-(methylamino)ethyl]carbamate;N-methylbutan-1-amine;2,2,2-trifluoroacetic acid
CID 159430343
tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;N,N-diethylbutan-1-amine;N-ethylethanamine
CID 159211964
tert-butyl N-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]carbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;tert-butyl N-methyl-N-[2-(propan-2-ylamino)ethyl]carbamate;N-methyl-N-propan-2-ylbutan-1-amine;propan-2-amine
CID 161768342

Frequently Asked Questions

What is the IUPAC name of N-tert-butylbutan-1-amine;tert-butyl N-[2-(tert-butylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;2-methylpropan-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-tert-butylbutan-1-amine;tert-butyl N-[2-(tert-butylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;2-methylpropan-2-amine;2,2,2-trifluoroacetic acid (CID 158351445) is N-tert-butylbutan-1-amine;tert-butyl N-[2-(tert-butylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;2-methylpropan-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-tert-butylbutan-1-amine;tert-butyl N-[2-(tert-butylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;2-methylpropan-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-tert-butylbutan-1-amine;tert-butyl N-[2-(tert-butylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;2-methylpropan-2-amine;2,2,2-trifluoroacetic acid is CC(C)(C)N.CCCCNC(C)(C)C.CN(CC=O)C(=O)OC(C)(C)C.CN(CCNC(C)(C)C)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of N-tert-butylbutan-1-amine;tert-butyl N-[2-(tert-butylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;2-methylpropan-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is LGFNJIBHZLUTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2.C8H15NO3.C8H19N.C4H11N.C2HF3O2/c1-11(2,3)13-8-9-14(7)10(15)16-12(4,5)6;1-8(2,3)12-7(11)9(4)5-6-10;1-5-6-7-9-8(2,3)4;1-4(2,3)5;3-2(4,5)1(6)7/h13H,8-9H2,1-7H3;6H,5H2,1-4H3;9H,5-7H2,1-4H3;5H2,1-3H3;(H,6,7).
What are the key properties of N-tert-butylbutan-1-amine;tert-butyl N-[2-(tert-butylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;2-methylpropan-2-amine;2,2,2-trifluoroacetic acid?
N-tert-butylbutan-1-amine;tert-butyl N-[2-(tert-butylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;2-methylpropan-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 719.97 g/mol, XLogP of 6.85, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylbutan-1-amine;tert-butyl N-[2-(tert-butylamino)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;2-methylpropan-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158351445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).