2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride

C12H19Cl2NO — CID 171214986

IUPAC2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride
SMILESCCCC[C@@H](N)c1cc(Cl)cc(C)c1O.Cl
InChIInChI=1S/C12H18ClNO.ClH/c1-3-4-5-11(14)10-7-9(13)6-8(2)12(10)15;/h6-7,11,15H,3-5,14H2,1-2H3;1H/t11-;/m1./s1
InChIKeyDNCWNALUVGTSNV-RFVHGSKJSA-N
MW264.20 g/mol
LogP3.97
Rot. Bonds4

About 2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride

2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride (PubChem CID 171214986) has the molecular formula C12H19Cl2NO and a molecular weight of 264.20 g/mol. Its IUPAC name is 2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride
PubChem CID171214986
Molecular FormulaC12H19Cl2NO
Molecular Weight264.20 g/mol
Exact Mass263.08
IUPAC Name2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride
SMILESCCCC[C@@H](N)c1cc(Cl)cc(C)c1O.Cl
InChIInChI=1S/C12H18ClNO.ClH/c1-3-4-5-11(14)10-7-9(13)6-8(2)12(10)15;/h6-7,11,15H,3-5,14H2,1-2H3;1H/t11-;/m1./s1
InChIKeyDNCWNALUVGTSNV-RFVHGSKJSA-N
XLogP3.97
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 53.97
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-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride
CID 171197707
2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol
CID 171234646
2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride
CID 171234640
2-[(1R)-1-aminopentyl]-4,6-dichlorophenol
CID 171197706
2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214989
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-chloro-6-methylphenol;hydrochloride
CID 171234623
2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214984
2-[(1R)-1-aminobutyl]-4,6-dichlorophenol
CID 130677295
2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride
CID 171271266
methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171251345
2-(1-aminopentyl)-4-chlorophenol
CID 155888158
2-[(1S)-1-aminobutyl]-4,6-dimethylphenol
CID 130920909

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride (CID 171214986) is 2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride is CCCC[C@@H](N)c1cc(Cl)cc(C)c1O.Cl.
What is the InChIKey of 2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride?
The InChIKey is DNCWNALUVGTSNV-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H18ClNO.ClH/c1-3-4-5-11(14)10-7-9(13)6-8(2)12(10)15;/h6-7,11,15H,3-5,14H2,1-2H3;1H/t11-;/m1./s1.
What are the key properties of 2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride?
2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride has a molecular weight of 264.20 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride is sourced from PubChem (CID 171214986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).