(4S)-4-amino-4-(4-methoxy-3,5-dimethylphenyl)butan-1-ol

C13H21NO2 — CID 171231269

IUPAC(4S)-4-amino-4-(4-methoxy-3,5-dimethylphenyl)butan-1-ol
SMILESCOc1c(C)cc([C@@H](N)CCCO)cc1C
InChIInChI=1S/C13H21NO2/c1-9-7-11(12(14)5-4-6-15)8-10(2)13(9)16-3/h7-8,12,15H,4-6,14H2,1-3H3/t12-/m0/s1
InChIKeySKVCJHNVGMNIFG-LBPRGKRZSA-N
MW223.32 g/mol
LogP2.08
Rot. Bonds5

About (4S)-4-amino-4-(4-methoxy-3,5-dimethylphenyl)butan-1-ol

(4S)-4-amino-4-(4-methoxy-3,5-dimethylphenyl)butan-1-ol (PubChem CID 171231269) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (4S)-4-amino-4-(4-methoxy-3,5-dimethylphenyl)butan-1-ol.

Molecular Properties

Compound Name(4S)-4-amino-4-(4-methoxy-3,5-dimethylphenyl)butan-1-ol
PubChem CID171231269
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(4S)-4-amino-4-(4-methoxy-3,5-dimethylphenyl)butan-1-ol
SMILESCOc1c(C)cc([C@@H](N)CCCO)cc1C
InChIInChI=1S/C13H21NO2/c1-9-7-11(12(14)5-4-6-15)8-10(2)13(9)16-3/h7-8,12,15H,4-6,14H2,1-3H3/t12-/m0/s1
InChIKeySKVCJHNVGMNIFG-LBPRGKRZSA-N
XLogP2.08
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-3-fluoro-1-(4-methoxy-3,5-dimethylphenyl)propan-1-amine
CID 171231243
(4S)-4-amino-4-(4-methoxy-3-methylphenyl)butan-1-ol;hydrochloride
CID 171233352
(1R)-1-(4-methoxy-3,5-dimethylphenyl)propan-1-amine;hydrochloride
CID 171211620
(4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol
CID 171225063
(4S)-4-amino-4-(3,5-dimethyl-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
CID 171234071
5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylphenol
CID 117287047
4-[(1R)-1-amino-4-hydroxybutyl]-2,6-dimethoxyphenol;hydrochloride
CID 171199826
(4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol;hydrochloride
CID 171225064
(4R)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol;hydrochloride
CID 171205490
(1R)-1-(4-methoxy-3,5-dimethylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171211631
(4R)-4-amino-4-(4-bromo-3,5-dimethoxyphenyl)butan-1-ol;hydrochloride
CID 171202296
2-amino-1-(4-methoxy-3,5-dimethylphenyl)propan-1-ol
CID 82395059

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-(4-methoxy-3,5-dimethylphenyl)butan-1-ol?
The IUPAC name of (4S)-4-amino-4-(4-methoxy-3,5-dimethylphenyl)butan-1-ol (CID 171231269) is (4S)-4-amino-4-(4-methoxy-3,5-dimethylphenyl)butan-1-ol.
What is the SMILES notation for (4S)-4-amino-4-(4-methoxy-3,5-dimethylphenyl)butan-1-ol?
The canonical SMILES for (4S)-4-amino-4-(4-methoxy-3,5-dimethylphenyl)butan-1-ol is COc1c(C)cc([C@@H](N)CCCO)cc1C.
What is the InChIKey of (4S)-4-amino-4-(4-methoxy-3,5-dimethylphenyl)butan-1-ol?
The InChIKey is SKVCJHNVGMNIFG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9-7-11(12(14)5-4-6-15)8-10(2)13(9)16-3/h7-8,12,15H,4-6,14H2,1-3H3/t12-/m0/s1.
What are the key properties of (4S)-4-amino-4-(4-methoxy-3,5-dimethylphenyl)butan-1-ol?
(4S)-4-amino-4-(4-methoxy-3,5-dimethylphenyl)butan-1-ol has a molecular weight of 223.32 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-(4-methoxy-3,5-dimethylphenyl)butan-1-ol is sourced from PubChem (CID 171231269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).