(1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-cyclohexylethanamine

C15H21BrClN — CID 104862320

IUPAC(1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-cyclohexylethanamine
SMILESC[C@H](NCc1ccc(Br)cc1Cl)C1CCCCC1
InChIInChI=1S/C15H21BrClN/c1-11(12-5-3-2-4-6-12)18-10-13-7-8-14(16)9-15(13)17/h7-9,11-12,18H,2-6,10H2,1H3/t11-/m0/s1
InChIKeyYCUZVVAWHOVYDS-NSHDSACASA-N
MW330.70 g/mol
LogP5.16
Rot. Bonds4

About (1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-cyclohexylethanamine

(1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-cyclohexylethanamine (PubChem CID 104862320) has the molecular formula C15H21BrClN and a molecular weight of 330.70 g/mol. Its IUPAC name is (1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-cyclohexylethanamine.

Molecular Properties

Compound Name(1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-cyclohexylethanamine
PubChem CID104862320
Molecular FormulaC15H21BrClN
Molecular Weight330.70 g/mol
Exact Mass329.05
IUPAC Name(1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-cyclohexylethanamine
SMILESC[C@H](NCc1ccc(Br)cc1Cl)C1CCCCC1
InChIInChI=1S/C15H21BrClN/c1-11(12-5-3-2-4-6-12)18-10-13-7-8-14(16)9-15(13)17/h7-9,11-12,18H,2-6,10H2,1H3/t11-/m0/s1
InChIKeyYCUZVVAWHOVYDS-NSHDSACASA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.70
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-bromo-2-chlorophenyl)methyl]cyclopentanamine
CID 60984566
(1S)-1-cyclohexyl-N-[(2,5-dichlorophenyl)methyl]ethanamine
CID 81384496
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 104916362
(1R)-N-[(4-bromophenyl)methyl]-1-cyclohexylethanamine
CID 81384290
[2-(4-bromo-2-chlorophenyl)-1-cyclohexylethyl]hydrazine
CID 105201861
(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine
CID 97357838
(1S)-N-[(3-bromophenyl)methyl]-1-cycloheptylethanamine
CID 81388696
(1S)-N-[(3-bromophenyl)methyl]-1-cyclohexylethanamine
CID 81387900
3-chloro-4-[(1-cyclobutylethylamino)methyl]benzamide
CID 102665133
N-[(2-bromophenyl)methyl]-1-cyclohexylethanamine
CID 63453704
(1R)-N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-cyclohexylethanamine
CID 82773268
(1R)-N-[(3-chloro-4-pyridinyl)methyl]-1-cyclopentylethanamine
CID 81394526

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-cyclohexylethanamine?
The IUPAC name of (1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-cyclohexylethanamine (CID 104862320) is (1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-cyclohexylethanamine.
What is the SMILES notation for (1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-cyclohexylethanamine?
The canonical SMILES for (1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-cyclohexylethanamine is C[C@H](NCc1ccc(Br)cc1Cl)C1CCCCC1.
What is the InChIKey of (1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-cyclohexylethanamine?
The InChIKey is YCUZVVAWHOVYDS-NSHDSACASA-N. The full InChI is InChI=1S/C15H21BrClN/c1-11(12-5-3-2-4-6-12)18-10-13-7-8-14(16)9-15(13)17/h7-9,11-12,18H,2-6,10H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-cyclohexylethanamine?
(1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-cyclohexylethanamine has a molecular weight of 330.70 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-cyclohexylethanamine is sourced from PubChem (CID 104862320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).