(1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine

C29H25BrN2O — CID 139236694

IUPAC(1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine
SMILESCOc1nc2ccc(Br)cc2cc1[C@@H](N[C@@H](C)c1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C29H25BrN2O/c1-19(24-14-8-12-20-9-6-7-13-25(20)24)31-28(21-10-4-3-5-11-21)26-18-22-17-23(30)15-16-27(22)32-29(26)33-2/h3-19,28,31H,1-2H3/t19-,28-/m0/s1
InChIKeyVXTUQNRWFJKBQY-VKGTZQKMSA-N
MW497.44 g/mol
LogP7.60
Rot. Bonds6

About (1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine

(1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine (PubChem CID 139236694) has the molecular formula C29H25BrN2O and a molecular weight of 497.44 g/mol. Its IUPAC name is (1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine
PubChem CID139236694
Molecular FormulaC29H25BrN2O
Molecular Weight497.44 g/mol
Exact Mass496.12
IUPAC Name(1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine
SMILESCOc1nc2ccc(Br)cc2cc1[C@@H](N[C@@H](C)c1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C29H25BrN2O/c1-19(24-14-8-12-20-9-6-7-13-25(20)24)31-28(21-10-4-3-5-11-21)26-18-22-17-23(30)15-16-27(22)32-29(26)33-2/h3-19,28,31H,1-2H3/t19-,28-/m0/s1
InChIKeyVXTUQNRWFJKBQY-VKGTZQKMSA-N
XLogP7.60
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.44
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine with MolForge

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Related Compounds

(3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal
CID 176915260
(2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 138110294
[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium
CID 15941001
N'-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine
CID 59766838
N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(diethylamino)propanamide
CID 72548025
1-(6-bromo-2-methoxyquinolin-3-yl)-4-[ethyl(dimethyl)azaniumyl]-2-naphthalen-1-yl-1-phenylbutan-2-olate;hydroiodide
CID 15940999
(1S)-N-(1-naphthalen-1-ylethyl)-1-phenylethanamine
CID 78956224
1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one
CID 59239951
1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol
CID 143687575
(1S)-1-(2-methoxyphenyl)-N-[(1R)-1-naphthalen-1-ylethyl]ethanamine
CID 101003205
(3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone
CID 59199486
1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide
CID 15941140

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine?
The IUPAC name of (1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine (CID 139236694) is (1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine.
What is the SMILES notation for (1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine?
The canonical SMILES for (1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine is COc1nc2ccc(Br)cc2cc1[C@@H](N[C@@H](C)c1cccc2ccccc12)c1ccccc1.
What is the InChIKey of (1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine?
The InChIKey is VXTUQNRWFJKBQY-VKGTZQKMSA-N. The full InChI is InChI=1S/C29H25BrN2O/c1-19(24-14-8-12-20-9-6-7-13-25(20)24)31-28(21-10-4-3-5-11-21)26-18-22-17-23(30)15-16-27(22)32-29(26)33-2/h3-19,28,31H,1-2H3/t19-,28-/m0/s1.
What are the key properties of (1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine?
(1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine has a molecular weight of 497.44 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine is sourced from PubChem (CID 139236694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).