2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol

C12H15BrClNO — CID 131586539

IUPAC2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol
SMILESN[C@H](c1cc(Br)cc(Cl)c1O)C1CCCC1
InChIInChI=1S/C12H15BrClNO/c13-8-5-9(12(16)10(14)6-8)11(15)7-3-1-2-4-7/h5-7,11,16H,1-4,15H2/t11-/m0/s1
InChIKeyBHCXIWZJLYKNCQ-NSHDSACASA-N
MW304.62 g/mol
LogP4.00
Rot. Bonds2

About 2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol

2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol (PubChem CID 131586539) has the molecular formula C12H15BrClNO and a molecular weight of 304.62 g/mol. Its IUPAC name is 2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol.

Molecular Properties

Compound Name2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol
PubChem CID131586539
Molecular FormulaC12H15BrClNO
Molecular Weight304.62 g/mol
Exact Mass303.00
IUPAC Name2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol
SMILESN[C@H](c1cc(Br)cc(Cl)c1O)C1CCCC1
InChIInChI=1S/C12H15BrClNO/c13-8-5-9(12(16)10(14)6-8)11(15)7-3-1-2-4-7/h5-7,11,16H,1-4,15H2/t11-/m0/s1
InChIKeyBHCXIWZJLYKNCQ-NSHDSACASA-N
XLogP4.00
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.62
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(R)-amino(cyclopentyl)methyl]-4-bromo-6-fluorophenol
CID 131256962
2-[(R)-amino(cyclobutyl)methyl]-4,6-dibromophenol
CID 131534565
2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol
CID 171257056
2-[(R)-amino(cyclohexyl)methyl]-4-bromo-6-methoxyphenol
CID 171212893
3-[(S)-amino(cyclopentyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171255080
(S)-(4-bromo-2-chlorophenyl)-cyclohexylmethanamine
CID 171223645
2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride
CID 171253713
3-[(S)-amino(cyclohexyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171255082
2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromophenol;hydrochloride
CID 171217183
2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride
CID 171217225
2-[(R)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol
CID 130715689
(5-bromo-2-chlorophenyl)-cyclobutylmethanamine
CID 112631034

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol?
The IUPAC name of 2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol (CID 131586539) is 2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol.
What is the SMILES notation for 2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol?
The canonical SMILES for 2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol is N[C@H](c1cc(Br)cc(Cl)c1O)C1CCCC1.
What is the InChIKey of 2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol?
The InChIKey is BHCXIWZJLYKNCQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H15BrClNO/c13-8-5-9(12(16)10(14)6-8)11(15)7-3-1-2-4-7/h5-7,11,16H,1-4,15H2/t11-/m0/s1.
What are the key properties of 2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol?
2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol has a molecular weight of 304.62 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol is sourced from PubChem (CID 131586539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).