(4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol

C12H19NO2 — CID 171225063

IUPAC(4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol
SMILESCOc1cc([C@@H](N)CCCO)ccc1C
InChIInChI=1S/C12H19NO2/c1-9-5-6-10(8-12(9)15-2)11(13)4-3-7-14/h5-6,8,11,14H,3-4,7,13H2,1-2H3/t11-/m0/s1
InChIKeyPQMXSQGZAJBYCQ-NSHDSACASA-N
MW209.29 g/mol
LogP1.78
Rot. Bonds5

About (4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol

(4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol (PubChem CID 171225063) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol.

Molecular Properties

Compound Name(4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol
PubChem CID171225063
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol
SMILESCOc1cc([C@@H](N)CCCO)ccc1C
InChIInChI=1S/C12H19NO2/c1-9-5-6-10(8-12(9)15-2)11(13)4-3-7-14/h5-6,8,11,14H,3-4,7,13H2,1-2H3/t11-/m0/s1
InChIKeyPQMXSQGZAJBYCQ-NSHDSACASA-N
XLogP1.78
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(4S)-4-amino-4-(4-methoxy-3-methylphenyl)butan-1-ol;hydrochloride
CID 171233352
(4S)-4-amino-4-(4-fluoro-3-methoxyphenyl)butan-1-ol
CID 171225472
1-(3-methoxy-4-methylphenyl)decan-1-amine
CID 115831533
(4R)-4-amino-4-(4-fluoro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171205896
(4S)-4-amino-4-(4-chloro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171230755
1-(3-methoxy-4-methylphenyl)hex-5-yn-1-amine
CID 105033862
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-1-ol
CID 116861391
(1R)-4,4,4-trifluoro-1-(3-methoxy-4-methylphenyl)butan-1-amine
CID 171205463
(4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171231868
(3R)-3-amino-3-(4-methoxy-3-methylphenyl)propan-1-ol
CID 55265729

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol?
The IUPAC name of (4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol (CID 171225063) is (4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol.
What is the SMILES notation for (4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol?
The canonical SMILES for (4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol is COc1cc([C@@H](N)CCCO)ccc1C.
What is the InChIKey of (4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol?
The InChIKey is PQMXSQGZAJBYCQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H19NO2/c1-9-5-6-10(8-12(9)15-2)11(13)4-3-7-14/h5-6,8,11,14H,3-4,7,13H2,1-2H3/t11-/m0/s1.
What are the key properties of (4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol?
(4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol has a molecular weight of 209.29 g/mol, XLogP of 1.78, 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-(3-methoxy-4-methylphenyl)butan-1-ol is sourced from PubChem (CID 171225063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).