(4S)-4-amino-4-(2-methylphenyl)butan-1-ol;hydrochloride

C11H18ClNO — CID 171229471

IUPAC(4S)-4-amino-4-(2-methylphenyl)butan-1-ol;hydrochloride
SMILESCc1ccccc1[C@@H](N)CCCO.Cl
InChIInChI=1S/C11H17NO.ClH/c1-9-5-2-3-6-10(9)11(12)7-4-8-13;/h2-3,5-6,11,13H,4,7-8,12H2,1H3;1H/t11-;/m0./s1
InChIKeyFVJXJBJKSXYHJX-MERQFXBCSA-N
MW215.72 g/mol
LogP2.19
Rot. Bonds4

About (4S)-4-amino-4-(2-methylphenyl)butan-1-ol;hydrochloride

(4S)-4-amino-4-(2-methylphenyl)butan-1-ol;hydrochloride (PubChem CID 171229471) has the molecular formula C11H18ClNO and a molecular weight of 215.72 g/mol. Its IUPAC name is (4S)-4-amino-4-(2-methylphenyl)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name(4S)-4-amino-4-(2-methylphenyl)butan-1-ol;hydrochloride
PubChem CID171229471
Molecular FormulaC11H18ClNO
Molecular Weight215.72 g/mol
Exact Mass215.11
IUPAC Name(4S)-4-amino-4-(2-methylphenyl)butan-1-ol;hydrochloride
SMILESCc1ccccc1[C@@H](N)CCCO.Cl
InChIInChI=1S/C11H17NO.ClH/c1-9-5-2-3-6-10(9)11(12)7-4-8-13;/h2-3,5-6,11,13H,4,7-8,12H2,1H3;1H/t11-;/m0./s1
InChIKeyFVJXJBJKSXYHJX-MERQFXBCSA-N
XLogP2.19
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.72
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 171212526
(4S)-4-amino-4-(2-bromophenyl)butan-1-ol;hydrochloride
CID 171217585
(4R)-4-amino-4-(2,5-dimethylphenyl)butan-1-ol
CID 55265559
1-(2-methylphenyl)nonan-1-amine
CID 63412316
(1S)-4-methyl-1-(2-methylphenyl)pentan-1-amine;hydrochloride
CID 171229467
(4R)-4-amino-4-(4-methoxy-2-methylphenyl)butan-1-ol;hydrochloride
CID 171213822
(1R)-1-(2-methylphenyl)pent-4-en-1-amine;hydrochloride
CID 171209860
(4R)-4-amino-4-(2-tert-butylsulfanylphenyl)butan-1-ol
CID 171214909
3-[(1S)-1-amino-4-hydroxybutyl]benzene-1,2-diol
CID 171220556
1-(2-methylphenyl)-3-phenylpropan-1-amine
CID 54919026
2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride
CID 171212431
2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile
CID 171221617

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-(2-methylphenyl)butan-1-ol;hydrochloride?
The IUPAC name of (4S)-4-amino-4-(2-methylphenyl)butan-1-ol;hydrochloride (CID 171229471) is (4S)-4-amino-4-(2-methylphenyl)butan-1-ol;hydrochloride.
What is the SMILES notation for (4S)-4-amino-4-(2-methylphenyl)butan-1-ol;hydrochloride?
The canonical SMILES for (4S)-4-amino-4-(2-methylphenyl)butan-1-ol;hydrochloride is Cc1ccccc1[C@@H](N)CCCO.Cl.
What is the InChIKey of (4S)-4-amino-4-(2-methylphenyl)butan-1-ol;hydrochloride?
The InChIKey is FVJXJBJKSXYHJX-MERQFXBCSA-N. The full InChI is InChI=1S/C11H17NO.ClH/c1-9-5-2-3-6-10(9)11(12)7-4-8-13;/h2-3,5-6,11,13H,4,7-8,12H2,1H3;1H/t11-;/m0./s1.
What are the key properties of (4S)-4-amino-4-(2-methylphenyl)butan-1-ol;hydrochloride?
(4S)-4-amino-4-(2-methylphenyl)butan-1-ol;hydrochloride has a molecular weight of 215.72 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-(2-methylphenyl)butan-1-ol;hydrochloride is sourced from PubChem (CID 171229471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).