(S)-(2-bromo-4-methylphenyl)-cyclopentylmethanamine

C13H18BrN — CID 171221683

IUPAC(S)-(2-bromo-4-methylphenyl)-cyclopentylmethanamine
SMILESCc1ccc([C@@H](N)C2CCCC2)c(Br)c1
InChIInChI=1S/C13H18BrN/c1-9-6-7-11(12(14)8-9)13(15)10-4-2-3-5-10/h6-8,10,13H,2-5,15H2,1H3/t13-/m0/s1
InChIKeyLMNNXOCTFYGLLB-ZDUSSCGKSA-N
MW268.20 g/mol
LogP3.95
Rot. Bonds2

About (S)-(2-bromo-4-methylphenyl)-cyclopentylmethanamine

(S)-(2-bromo-4-methylphenyl)-cyclopentylmethanamine (PubChem CID 171221683) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is (S)-(2-bromo-4-methylphenyl)-cyclopentylmethanamine.

Molecular Properties

Compound Name(S)-(2-bromo-4-methylphenyl)-cyclopentylmethanamine
PubChem CID171221683
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC Name(S)-(2-bromo-4-methylphenyl)-cyclopentylmethanamine
SMILESCc1ccc([C@@H](N)C2CCCC2)c(Br)c1
InChIInChI=1S/C13H18BrN/c1-9-6-7-11(12(14)8-9)13(15)10-4-2-3-5-10/h6-8,10,13H,2-5,15H2,1H3/t13-/m0/s1
InChIKeyLMNNXOCTFYGLLB-ZDUSSCGKSA-N
XLogP3.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2-bromo-4-methylphenyl)-cyclohexylmethanamine
CID 114981605
(1S,2R)-2-amino-2-(2-bromo-4-methylphenyl)-1-cyclohexylethanol;hydrochloride
CID 171261695
(S)-cyclopentyl-(2-fluoro-4-methylphenyl)methanamine
CID 131545963
(S)-cyclopentyl-(2-fluoro-4-methylphenyl)methanamine;hydrochloride
CID 171221506
cyclohexyl-(2-fluoro-4-methylphenyl)methanamine
CID 114981199
(2-chloro-4-methylphenyl)-cycloheptylmethanamine
CID 106858433
(2-bromo-4-methylphenyl)-cycloheptylmethanol
CID 82928098
(R)-cyclobutyl-(2,4-dimethylphenyl)methanamine;hydrochloride
CID 171213154
(2-bromo-4-chlorophenyl)-cyclobutylmethanamine
CID 103947074
(S)-(2-chloro-4-methylphenyl)-cyclobutylmethanamine
CID 99737681
2-[(R)-amino(cyclobutyl)methyl]-5-methylphenol
CID 130606689
(2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 105016287

Frequently Asked Questions

What is the IUPAC name of (S)-(2-bromo-4-methylphenyl)-cyclopentylmethanamine?
The IUPAC name of (S)-(2-bromo-4-methylphenyl)-cyclopentylmethanamine (CID 171221683) is (S)-(2-bromo-4-methylphenyl)-cyclopentylmethanamine.
What is the SMILES notation for (S)-(2-bromo-4-methylphenyl)-cyclopentylmethanamine?
The canonical SMILES for (S)-(2-bromo-4-methylphenyl)-cyclopentylmethanamine is Cc1ccc([C@@H](N)C2CCCC2)c(Br)c1.
What is the InChIKey of (S)-(2-bromo-4-methylphenyl)-cyclopentylmethanamine?
The InChIKey is LMNNXOCTFYGLLB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18BrN/c1-9-6-7-11(12(14)8-9)13(15)10-4-2-3-5-10/h6-8,10,13H,2-5,15H2,1H3/t13-/m0/s1.
What are the key properties of (S)-(2-bromo-4-methylphenyl)-cyclopentylmethanamine?
(S)-(2-bromo-4-methylphenyl)-cyclopentylmethanamine has a molecular weight of 268.20 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2-bromo-4-methylphenyl)-cyclopentylmethanamine is sourced from PubChem (CID 171221683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).