(4S)-4-amino-4-(3,4-dimethoxyphenyl)butan-2-ol

C12H19NO3 — CID 71044038

IUPAC(4S)-4-amino-4-(3,4-dimethoxyphenyl)butan-2-ol
SMILESCOc1ccc([C@@H](N)CC(C)O)cc1OC
InChIInChI=1S/C12H19NO3/c1-8(14)6-10(13)9-4-5-11(15-2)12(7-9)16-3/h4-5,7-8,10,14H,6,13H2,1-3H3/t8?,10-/m0/s1
InChIKeyLFZBPVPOQNABEB-HTLJXXAVSA-N
MW225.29 g/mol
LogP1.47
Rot. Bonds5

About (4S)-4-amino-4-(3,4-dimethoxyphenyl)butan-2-ol

(4S)-4-amino-4-(3,4-dimethoxyphenyl)butan-2-ol (PubChem CID 71044038) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (4S)-4-amino-4-(3,4-dimethoxyphenyl)butan-2-ol.

Molecular Properties

Compound Name(4S)-4-amino-4-(3,4-dimethoxyphenyl)butan-2-ol
PubChem CID71044038
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(4S)-4-amino-4-(3,4-dimethoxyphenyl)butan-2-ol
SMILESCOc1ccc([C@@H](N)CC(C)O)cc1OC
InChIInChI=1S/C12H19NO3/c1-8(14)6-10(13)9-4-5-11(15-2)12(7-9)16-3/h4-5,7-8,10,14H,6,13H2,1-3H3/t8?,10-/m0/s1
InChIKeyLFZBPVPOQNABEB-HTLJXXAVSA-N
XLogP1.47
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis(3,4-dimethoxyphenyl)propane-1,3-diamine
CID 14816116
(1R)-1-(3,4-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171199339
4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic acid
CID 116938376
1-(3,4-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 22669212
1-(3,4-dimethoxyphenyl)-5-methylhexan-1-amine
CID 83162187
3-amino-3-(3,4-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 132961318
(1R,2S)-1-amino-1-(3,4-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171160772
(1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171218870
1-(3,4-dimethoxyphenyl)-3-methylbutan-1-ol
CID 58450006
5-[(1R)-1-amino-3-methylbutyl]-2-methoxyphenol
CID 171199295
4-(1-amino-3-methylbutyl)-2-methoxyphenol
CID 112710189
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-(3,4-dimethoxyphenyl)butan-2-ol?
The IUPAC name of (4S)-4-amino-4-(3,4-dimethoxyphenyl)butan-2-ol (CID 71044038) is (4S)-4-amino-4-(3,4-dimethoxyphenyl)butan-2-ol.
What is the SMILES notation for (4S)-4-amino-4-(3,4-dimethoxyphenyl)butan-2-ol?
The canonical SMILES for (4S)-4-amino-4-(3,4-dimethoxyphenyl)butan-2-ol is COc1ccc([C@@H](N)CC(C)O)cc1OC.
What is the InChIKey of (4S)-4-amino-4-(3,4-dimethoxyphenyl)butan-2-ol?
The InChIKey is LFZBPVPOQNABEB-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8(14)6-10(13)9-4-5-11(15-2)12(7-9)16-3/h4-5,7-8,10,14H,6,13H2,1-3H3/t8?,10-/m0/s1.
What are the key properties of (4S)-4-amino-4-(3,4-dimethoxyphenyl)butan-2-ol?
(4S)-4-amino-4-(3,4-dimethoxyphenyl)butan-2-ol has a molecular weight of 225.29 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-(3,4-dimethoxyphenyl)butan-2-ol is sourced from PubChem (CID 71044038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).