3-[(1S)-1-aminoethyl]-N-(pyridin-3-ylmethyl)aniline;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]carbamate

C46H60BrN7O4 — CID 158669302

IUPAC3-[(1S)-1-aminoethyl]-N-(pyridin-3-ylmethyl)aniline;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]carbamate
SMILESC[C@H](N)c1cccc(NCc2cccnc2)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(Br)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(NCc2cccnc2)c1
InChIInChI=1S/C19H25N3O2.C14H17N3.C13H18BrNO2/c1-14(22-18(23)24-19(2,3)4)16-8-5-9-17(11-16)21-13-15-7-6-10-20-12-15;1-11(15)13-5-2-6-14(8-13)17-10-12-4-3-7-16-9-12;1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4/h5-12,14,21H,13H2,1-4H3,(H,22,23);2-9,11,17H,10,15H2,1H3;5-9H,1-4H3,(H,15,16)/t14-;11-;9-/m000/s1
InChIKeyIDTDDZPHPGJCHQ-HYZTVIOMSA-N
MW854.94 g/mol
LogP11.03
Rot. Bonds11

About 3-[(1S)-1-aminoethyl]-N-(pyridin-3-ylmethyl)aniline;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]carbamate

3-[(1S)-1-aminoethyl]-N-(pyridin-3-ylmethyl)aniline;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]carbamate (PubChem CID 158669302) has the molecular formula C46H60BrN7O4 and a molecular weight of 854.94 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-N-(pyridin-3-ylmethyl)aniline;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]carbamate.

Molecular Properties

Compound Name3-[(1S)-1-aminoethyl]-N-(pyridin-3-ylmethyl)aniline;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]carbamate
PubChem CID158669302
Molecular FormulaC46H60BrN7O4
Molecular Weight854.94 g/mol
Exact Mass853.39
IUPAC Name3-[(1S)-1-aminoethyl]-N-(pyridin-3-ylmethyl)aniline;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]carbamate
SMILESC[C@H](N)c1cccc(NCc2cccnc2)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(Br)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(NCc2cccnc2)c1
InChIInChI=1S/C19H25N3O2.C14H17N3.C13H18BrNO2/c1-14(22-18(23)24-19(2,3)4)16-8-5-9-17(11-16)21-13-15-7-6-10-20-12-15;1-11(15)13-5-2-6-14(8-13)17-10-12-4-3-7-16-9-12;1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4/h5-12,14,21H,13H2,1-4H3,(H,22,23);2-9,11,17H,10,15H2,1H3;5-9H,1-4H3,(H,15,16)/t14-;11-;9-/m000/s1
InChIKeyIDTDDZPHPGJCHQ-HYZTVIOMSA-N
XLogP11.03
TPSA152.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.94
LogP ≤ 511.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-[(1S)-1-aminoethyl]-N-(pyridin-3-ylmethyl)aniline;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate
CID 15097557
N-(tert-butoxycarbonyl)-N'-(4-bromo-5-isoquinolyl)-1,4-cyclohexanediamine
CID 21979826
4-(4-Bromo-5-isoquinolyl)amino-1-(tert-butoxycarbonyl)piperidine
CID 21979972
tert-butyl N-[[4-[[(2-bromo-5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate
CID 22018605
tert-butyl N-[1-(6-bromoquinolin-4-yl)piperidin-3-yl]carbamate
CID 67309200
(S)-tert-butyl 1-(6-bromoquinolin-4-yl)piperidin-3-ylcarbamate
CID 67309201
tert-butyl N-[1-[(5-bromo-3-pyridinyl)amino]-3-phenylpropan-2-yl]carbamate
CID 69916655
tert-butyl N-[(1R)-1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate
CID 70358955
Tert-butyl (3-(5-bromopyridin-3-yl)phenyl)carbamate
CID 89546815
tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-phenylethyl]carbamate
CID 121345285
tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate
CID 129209777
tert-Butyl[(6-bromopyridin-3-yl)(phenyl)methyl]carbamate
CID 131733138

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-N-(pyridin-3-ylmethyl)aniline;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]carbamate?
The IUPAC name of 3-[(1S)-1-aminoethyl]-N-(pyridin-3-ylmethyl)aniline;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]carbamate (CID 158669302) is 3-[(1S)-1-aminoethyl]-N-(pyridin-3-ylmethyl)aniline;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]carbamate.
What is the SMILES notation for 3-[(1S)-1-aminoethyl]-N-(pyridin-3-ylmethyl)aniline;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]carbamate?
The canonical SMILES for 3-[(1S)-1-aminoethyl]-N-(pyridin-3-ylmethyl)aniline;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]carbamate is C[C@H](N)c1cccc(NCc2cccnc2)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(Br)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(NCc2cccnc2)c1.
What is the InChIKey of 3-[(1S)-1-aminoethyl]-N-(pyridin-3-ylmethyl)aniline;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]carbamate?
The InChIKey is IDTDDZPHPGJCHQ-HYZTVIOMSA-N. The full InChI is InChI=1S/C19H25N3O2.C14H17N3.C13H18BrNO2/c1-14(22-18(23)24-19(2,3)4)16-8-5-9-17(11-16)21-13-15-7-6-10-20-12-15;1-11(15)13-5-2-6-14(8-13)17-10-12-4-3-7-16-9-12;1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4/h5-12,14,21H,13H2,1-4H3,(H,22,23);2-9,11,17H,10,15H2,1H3;5-9H,1-4H3,(H,15,16)/t14-;11-;9-/m000/s1.
What are the key properties of 3-[(1S)-1-aminoethyl]-N-(pyridin-3-ylmethyl)aniline;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]carbamate?
3-[(1S)-1-aminoethyl]-N-(pyridin-3-ylmethyl)aniline;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]carbamate has a molecular weight of 854.94 g/mol, XLogP of 11.03, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoethyl]-N-(pyridin-3-ylmethyl)aniline;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]carbamate is sourced from PubChem (CID 158669302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).