2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride

C13H21Cl2NO — CID 171234640

IUPAC2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride
SMILESCc1cc(Cl)cc([C@@H](N)CCC(C)C)c1O.Cl
InChIInChI=1S/C13H20ClNO.ClH/c1-8(2)4-5-12(15)11-7-10(14)6-9(3)13(11)16;/h6-8,12,16H,4-5,15H2,1-3H3;1H/t12-;/m0./s1
InChIKeyYPEDEYXLPNHRRO-YDALLXLXSA-N
MW278.22 g/mol
LogP4.21
Rot. Bonds4

About 2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride

2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride (PubChem CID 171234640) has the molecular formula C13H21Cl2NO and a molecular weight of 278.22 g/mol. Its IUPAC name is 2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride
PubChem CID171234640
Molecular FormulaC13H21Cl2NO
Molecular Weight278.22 g/mol
Exact Mass277.10
IUPAC Name2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride
SMILESCc1cc(Cl)cc([C@@H](N)CCC(C)C)c1O.Cl
InChIInChI=1S/C13H20ClNO.ClH/c1-8(2)4-5-12(15)11-7-10(14)6-9(3)13(11)16;/h6-8,12,16H,4-5,15H2,1-3H3;1H/t12-;/m0./s1
InChIKeyYPEDEYXLPNHRRO-YDALLXLXSA-N
XLogP4.21
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 54.21
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-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214989
2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214986
2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol
CID 171234646
2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214984
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-chloro-6-methylphenol;hydrochloride
CID 171234623
methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171251345
2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride
CID 171271266
2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride
CID 171197707
2-[(1R)-1-aminobutyl]-4,6-dichlorophenol
CID 130677295
(1R)-1-(2,4-dichlorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171212560
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloro-6-methylphenol;hydrochloride
CID 171312698
2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride
CID 171221472

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride (CID 171234640) is 2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride is Cc1cc(Cl)cc([C@@H](N)CCC(C)C)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride?
The InChIKey is YPEDEYXLPNHRRO-YDALLXLXSA-N. The full InChI is InChI=1S/C13H20ClNO.ClH/c1-8(2)4-5-12(15)11-7-10(14)6-9(3)13(11)16;/h6-8,12,16H,4-5,15H2,1-3H3;1H/t12-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride?
2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride has a molecular weight of 278.22 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride is sourced from PubChem (CID 171234640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).