2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride

C13H19BrClNO2 — CID 171254231

IUPAC2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride
SMILESCOc1ccc(Br)c([C@@H](N)C2CCCC2)c1O.Cl
InChIInChI=1S/C13H18BrNO2.ClH/c1-17-10-7-6-9(14)11(13(10)16)12(15)8-4-2-3-5-8;/h6-8,12,16H,2-5,15H2,1H3;1H/t12-;/m0./s1
InChIKeyITGTYUDETCAABX-YDALLXLXSA-N
MW336.66 g/mol
LogP3.78
Rot. Bonds3

About 2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride

2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride (PubChem CID 171254231) has the molecular formula C13H19BrClNO2 and a molecular weight of 336.66 g/mol. Its IUPAC name is 2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride
PubChem CID171254231
Molecular FormulaC13H19BrClNO2
Molecular Weight336.66 g/mol
Exact Mass335.03
IUPAC Name2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride
SMILESCOc1ccc(Br)c([C@@H](N)C2CCCC2)c1O.Cl
InChIInChI=1S/C13H18BrNO2.ClH/c1-17-10-7-6-9(14)11(13(10)16)12(15)8-4-2-3-5-8;/h6-8,12,16H,2-5,15H2,1H3;1H/t12-;/m0./s1
InChIKeyITGTYUDETCAABX-YDALLXLXSA-N
XLogP3.78
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.66
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol
CID 171257580
2-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol
CID 131500799
2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride
CID 171253038
2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255026
3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile
CID 171257889
2-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-6-methoxyphenol
CID 131561211
2-[(S)-amino(cyclohexyl)methyl]-3-methoxyphenol
CID 171235941
3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
CID 171254250
3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171254636
4-[(R)-amino(cyclobutyl)methyl]-3,5-dimethoxyphenol;hydrochloride
CID 171202406
2-[(R)-amino(oxan-4-yl)methyl]-3,6-dibromophenol;hydrochloride
CID 171256660
(S)-(3-bromo-4-methoxyphenyl)-cyclohexylmethanamine
CID 29010450

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride?
The IUPAC name of 2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride (CID 171254231) is 2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride is COc1ccc(Br)c([C@@H](N)C2CCCC2)c1O.Cl.
What is the InChIKey of 2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride?
The InChIKey is ITGTYUDETCAABX-YDALLXLXSA-N. The full InChI is InChI=1S/C13H18BrNO2.ClH/c1-17-10-7-6-9(14)11(13(10)16)12(15)8-4-2-3-5-8;/h6-8,12,16H,2-5,15H2,1H3;1H/t12-;/m0./s1.
What are the key properties of 2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride?
2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride has a molecular weight of 336.66 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 171254231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).