2-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol

C12H15Br2NO — CID 131500799

IUPAC2-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol
SMILESN[C@H](c1c(Br)ccc(Br)c1O)C1CCCC1
InChIInChI=1S/C12H15Br2NO/c13-8-5-6-9(14)12(16)10(8)11(15)7-3-1-2-4-7/h5-7,11,16H,1-4,15H2/t11-/m0/s1
InChIKeyPMVKOKSKTRLQQL-NSHDSACASA-N
MW349.07 g/mol
LogP4.11
Rot. Bonds2

About 2-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol

2-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol (PubChem CID 131500799) has the molecular formula C12H15Br2NO and a molecular weight of 349.07 g/mol. Its IUPAC name is 2-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol.

Molecular Properties

Compound Name2-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol
PubChem CID131500799
Molecular FormulaC12H15Br2NO
Molecular Weight349.07 g/mol
Exact Mass346.95
IUPAC Name2-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol
SMILESN[C@H](c1c(Br)ccc(Br)c1O)C1CCCC1
InChIInChI=1S/C12H15Br2NO/c13-8-5-6-9(14)12(16)10(8)11(15)7-3-1-2-4-7/h5-7,11,16H,1-4,15H2/t11-/m0/s1
InChIKeyPMVKOKSKTRLQQL-NSHDSACASA-N
XLogP4.11
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.07
LogP ≤ 54.11
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-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride
CID 171253038
3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile
CID 171257889
2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride
CID 171254231
2-[(R)-amino(oxan-4-yl)methyl]-3,6-dibromophenol;hydrochloride
CID 171256660
3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171254636
2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255701
2-[(R)-amino(cyclopropyl)methyl]-6-bromo-3-chlorophenol;hydrochloride
CID 171256340
2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol
CID 171257846
3-[(S)-amino(cyclopentyl)methyl]-4-bromophenol
CID 131272939
2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-chlorophenol;hydrochloride
CID 171256582
2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol
CID 171257580
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride
CID 171256855

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol?
The IUPAC name of 2-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol (CID 131500799) is 2-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol.
What is the SMILES notation for 2-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol?
The canonical SMILES for 2-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol is N[C@H](c1c(Br)ccc(Br)c1O)C1CCCC1.
What is the InChIKey of 2-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol?
The InChIKey is PMVKOKSKTRLQQL-NSHDSACASA-N. The full InChI is InChI=1S/C12H15Br2NO/c13-8-5-6-9(14)12(16)10(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]-3,6-dibromophenol?
2-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol has a molecular weight of 349.07 g/mol, XLogP of 4.11, 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]-3,6-dibromophenol is sourced from PubChem (CID 131500799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).