2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride

C12H19Cl2NO — CID 171214989

IUPAC2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride
SMILESCc1cc(Cl)cc([C@H](N)CC(C)C)c1O.Cl
InChIInChI=1S/C12H18ClNO.ClH/c1-7(2)4-11(14)10-6-9(13)5-8(3)12(10)15;/h5-7,11,15H,4,14H2,1-3H3;1H/t11-;/m1./s1
InChIKeySFBDZCJHZRRHJE-RFVHGSKJSA-N
MW264.20 g/mol
LogP3.82
Rot. Bonds3

About 2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride

2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride (PubChem CID 171214989) has the molecular formula C12H19Cl2NO and a molecular weight of 264.20 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride
PubChem CID171214989
Molecular FormulaC12H19Cl2NO
Molecular Weight264.20 g/mol
Exact Mass263.08
IUPAC Name2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride
SMILESCc1cc(Cl)cc([C@H](N)CC(C)C)c1O.Cl
InChIInChI=1S/C12H18ClNO.ClH/c1-7(2)4-11(14)10-6-9(13)5-8(3)12(10)15;/h5-7,11,15H,4,14H2,1-3H3;1H/t11-;/m1./s1
InChIKeySFBDZCJHZRRHJE-RFVHGSKJSA-N
XLogP3.82
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride
CID 171234640
2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214986
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-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol
CID 171234646
methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171251345
4-[(1S)-1-amino-3-methylbutyl]-2,6-dimethylphenol;hydrochloride
CID 171224632
2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride
CID 171271266
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloro-6-methylphenol;hydrochloride
CID 171312698
(1R)-1-(3,5-dichlorophenyl)-3-methylbutan-1-amine
CID 130902077
2-[(1S)-1-amino-3-methylbutyl]-4,6-dibromophenol
CID 131473324
2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride
CID 171212407

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride (CID 171214989) is 2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride is Cc1cc(Cl)cc([C@H](N)CC(C)C)c1O.Cl.
What is the InChIKey of 2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride?
The InChIKey is SFBDZCJHZRRHJE-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H18ClNO.ClH/c1-7(2)4-11(14)10-6-9(13)5-8(3)12(10)15;/h5-7,11,15H,4,14H2,1-3H3;1H/t11-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride?
2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride has a molecular weight of 264.20 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride is sourced from PubChem (CID 171214989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).