2-[(1S)-1-aminopropyl]-3-chlorophenol

C9H12ClNO — CID 55254925

IUPAC2-[(1S)-1-aminopropyl]-3-chlorophenol
SMILESCC[C@H](N)c1c(O)cccc1Cl
InChIInChI=1S/C9H12ClNO/c1-2-7(11)9-6(10)4-3-5-8(9)12/h3-5,7,12H,2,11H2,1H3/t7-/m0/s1
InChIKeySECULGAHYYLJMW-ZETCQYMHSA-N
MW185.65 g/mol
LogP2.46
Rot. Bonds2

About 2-[(1S)-1-aminopropyl]-3-chlorophenol

2-[(1S)-1-aminopropyl]-3-chlorophenol (PubChem CID 55254925) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is 2-[(1S)-1-aminopropyl]-3-chlorophenol.

Molecular Properties

Compound Name2-[(1S)-1-aminopropyl]-3-chlorophenol
PubChem CID55254925
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name2-[(1S)-1-aminopropyl]-3-chlorophenol
SMILESCC[C@H](N)c1c(O)cccc1Cl
InChIInChI=1S/C9H12ClNO/c1-2-7(11)9-6(10)4-3-5-8(9)12/h3-5,7,12H,2,11H2,1H3/t7-/m0/s1
InChIKeySECULGAHYYLJMW-ZETCQYMHSA-N
XLogP2.46
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 52.46
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

3-chloro-2-[(1S)-1,2-diaminoethyl]phenol
CID 55277698
2-[(1R)-1-aminopropyl]-3-methylphenol
CID 130648593
2-[(1R)-1-aminopropyl]-3-chlorobenzonitrile
CID 131172920
2-[(1S)-1-aminopropyl]-3-methoxyphenol;hydrochloride
CID 171235918
(1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride
CID 171232376
1-(2,6-dichlorophenyl)butan-1-amine
CID 112693515
(1S)-1-(2,6-dichlorophenyl)butan-1-amine
CID 130714755
1-[(1S)-1-aminopropyl]naphthalen-2-ol
CID 93030603
(1S)-1-(2,6-dichlorophenyl)butan-1-amine;hydrochloride
CID 171217430
(1S)-1-(2,6-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171217454
1-(2,6-dimethylphenyl)propan-1-amine
CID 55282920
1-(7-chloro-2-ethyl-1H-indol-3-yl)propan-1-amine
CID 107431884

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopropyl]-3-chlorophenol?
The IUPAC name of 2-[(1S)-1-aminopropyl]-3-chlorophenol (CID 55254925) is 2-[(1S)-1-aminopropyl]-3-chlorophenol.
What is the SMILES notation for 2-[(1S)-1-aminopropyl]-3-chlorophenol?
The canonical SMILES for 2-[(1S)-1-aminopropyl]-3-chlorophenol is CC[C@H](N)c1c(O)cccc1Cl.
What is the InChIKey of 2-[(1S)-1-aminopropyl]-3-chlorophenol?
The InChIKey is SECULGAHYYLJMW-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12ClNO/c1-2-7(11)9-6(10)4-3-5-8(9)12/h3-5,7,12H,2,11H2,1H3/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-aminopropyl]-3-chlorophenol?
2-[(1S)-1-aminopropyl]-3-chlorophenol has a molecular weight of 185.65 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopropyl]-3-chlorophenol is sourced from PubChem (CID 55254925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).