(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-cycloheptylethanamine

C17H26BrNO — CID 81391440

IUPAC(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-cycloheptylethanamine
SMILESCOc1ccc(CN[C@@H](C)C2CCCCCC2)cc1Br
InChIInChI=1S/C17H26BrNO/c1-13(15-7-5-3-4-6-8-15)19-12-14-9-10-17(20-2)16(18)11-14/h9-11,13,15,19H,3-8,12H2,1-2H3/t13-/m0/s1
InChIKeyGTLOKWLLJFGQAE-ZDUSSCGKSA-N
MW340.31 g/mol
LogP4.91
Rot. Bonds5

About (1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-cycloheptylethanamine

(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-cycloheptylethanamine (PubChem CID 81391440) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is (1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-cycloheptylethanamine.

Molecular Properties

Compound Name(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-cycloheptylethanamine
PubChem CID81391440
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC Name(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-cycloheptylethanamine
SMILESCOc1ccc(CN[C@@H](C)C2CCCCCC2)cc1Br
InChIInChI=1S/C17H26BrNO/c1-13(15-7-5-3-4-6-8-15)19-12-14-9-10-17(20-2)16(18)11-14/h9-11,13,15,19H,3-8,12H2,1-2H3/t13-/m0/s1
InChIKeyGTLOKWLLJFGQAE-ZDUSSCGKSA-N
XLogP4.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
CID 62633318
(1S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclohexylethanamine
CID 81390961
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]-2-methoxyphenol
CID 81391316
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-cycloheptylethanamine
CID 81392983
2-bromo-4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-6-methoxyphenol
CID 81394414
4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxyphenol
CID 81396225
N-[(3-bromo-4-chlorophenyl)methyl]-1-cyclopentylethanamine
CID 83231090
5-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxybenzonitrile
CID 81396043
1-cyclohexyl-N-[(3,4-dimethylphenyl)methyl]ethanamine
CID 63477303
(1S)-1-cyclohexyl-N-[(3,4-dimethylphenyl)methyl]ethanamine
CID 81384359
(1R)-N-[(4-bromophenyl)methyl]-1-cyclohexylethanamine
CID 81384290
4-[(1-cyclopentylethylamino)methyl]-2-methoxybenzonitrile
CID 106787528

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-cycloheptylethanamine?
The IUPAC name of (1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-cycloheptylethanamine (CID 81391440) is (1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-cycloheptylethanamine.
What is the SMILES notation for (1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-cycloheptylethanamine?
The canonical SMILES for (1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-cycloheptylethanamine is COc1ccc(CN[C@@H](C)C2CCCCCC2)cc1Br.
What is the InChIKey of (1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-cycloheptylethanamine?
The InChIKey is GTLOKWLLJFGQAE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-13(15-7-5-3-4-6-8-15)19-12-14-9-10-17(20-2)16(18)11-14/h9-11,13,15,19H,3-8,12H2,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-cycloheptylethanamine?
(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-cycloheptylethanamine has a molecular weight of 340.31 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-cycloheptylethanamine is sourced from PubChem (CID 81391440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).