2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol

C10H14ClNO2 — CID 171217158

IUPAC2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol
SMILESN[C@@H](CCCO)c1cc(Cl)ccc1O
InChIInChI=1S/C10H14ClNO2/c11-7-3-4-10(14)8(6-7)9(12)2-1-5-13/h3-4,6,9,13-14H,1-2,5,12H2/t9-/m0/s1
InChIKeyJAJUJOABWBYJFB-VIFPVBQESA-N
MW215.68 g/mol
LogP1.82
Rot. Bonds4

About 2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol

2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol (PubChem CID 171217158) has the molecular formula C10H14ClNO2 and a molecular weight of 215.68 g/mol. Its IUPAC name is 2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol
PubChem CID171217158
Molecular FormulaC10H14ClNO2
Molecular Weight215.68 g/mol
Exact Mass215.07
IUPAC Name2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol
SMILESN[C@@H](CCCO)c1cc(Cl)ccc1O
InChIInChI=1S/C10H14ClNO2/c11-7-3-4-10(14)8(6-7)9(12)2-1-5-13/h3-4,6,9,13-14H,1-2,5,12H2/t9-/m0/s1
InChIKeyJAJUJOABWBYJFB-VIFPVBQESA-N
XLogP1.82
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-aminopentyl)-4-chlorophenol
CID 155888158
2-[(1R)-1-amino-4-hydroxybutyl]benzene-1,4-diol
CID 55265459
(4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride
CID 171223329
4-chloro-2-[(1R)-1,2-diaminoethyl]phenol
CID 66516717
2-[(1S)-1-amino-4-hydroxybutyl]-4-bromophenol
CID 171218170
(4S)-4-amino-4-(2,4-dichlorophenyl)butan-1-ol;hydrochloride
CID 171232170
2-[(1S)-1-aminopent-4-enyl]-4-chlorophenol
CID 171217147
2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dichlorophenol
CID 171197734
(4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol
CID 171225999
2-(1-aminoethyl)-4-chlorophenol;hydrochloride
CID 146014077
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propan-1-ol
CID 131144046
2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol
CID 171234646

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol?
The IUPAC name of 2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol (CID 171217158) is 2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol.
What is the SMILES notation for 2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol?
The canonical SMILES for 2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol is N[C@@H](CCCO)c1cc(Cl)ccc1O.
What is the InChIKey of 2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol?
The InChIKey is JAJUJOABWBYJFB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14ClNO2/c11-7-3-4-10(14)8(6-7)9(12)2-1-5-13/h3-4,6,9,13-14H,1-2,5,12H2/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol?
2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol has a molecular weight of 215.68 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol is sourced from PubChem (CID 171217158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).