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

C12H19NO — CID 131048662

IUPAC(3S)-3-amino-3-(3,5-dimethylphenyl)butan-1-ol
SMILESCc1cc(C)cc([C@@](C)(N)CCO)c1
InChIInChI=1S/C12H19NO/c1-9-6-10(2)8-11(7-9)12(3,13)4-5-14/h6-8,14H,4-5,13H2,1-3H3/t12-/m0/s1
InChIKeyQQGHLMXPHCTUIR-LBPRGKRZSA-N
MW193.29 g/mol
LogP1.86
Rot. Bonds3

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

(3S)-3-amino-3-(3,5-dimethylphenyl)butan-1-ol (PubChem CID 131048662) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (3S)-3-amino-3-(3,5-dimethylphenyl)butan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(3,5-dimethylphenyl)butan-1-ol
PubChem CID131048662
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(3S)-3-amino-3-(3,5-dimethylphenyl)butan-1-ol
SMILESCc1cc(C)cc([C@@](C)(N)CCO)c1
InChIInChI=1S/C12H19NO/c1-9-6-10(2)8-11(7-9)12(3,13)4-5-14/h6-8,14H,4-5,13H2,1-3H3/t12-/m0/s1
InChIKeyQQGHLMXPHCTUIR-LBPRGKRZSA-N
XLogP1.86
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-3-(3-fluoro-5-methylphenyl)butan-1-ol
CID 130706389
(2R)-2-amino-2-(3,5-dimethylphenyl)propan-1-ol
CID 130775708
3-amino-3-(3,4-dimethylphenyl)butan-1-ol
CID 65239742
(3R)-3-amino-3-phenylbutan-1-ol
CID 96656008
3-amino-3-naphthalen-2-ylbutan-1-ol
CID 65239621
3-amino-3-(4-ethylphenyl)butan-1-ol
CID 65239511
(3S)-3-amino-3-(5-bromo-3-pyridinyl)butan-1-ol
CID 59250866
(3S)-3-amino-3-(2-chloro-4-methylphenyl)butan-1-ol
CID 130615118
(3S)-3-amino-3-(2-iodo-5-methylphenyl)butan-1-ol
CID 130664778
3-amino-3-(1H-pyrrol-3-yl)butan-1-ol
CID 82467857
(3,5-dimethylphenyl)methanetriamine
CID 143122462
3-amino-3-(4-bromo-3-iodophenyl)butan-1-ol
CID 130041409

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3,5-dimethylphenyl)butan-1-ol?
The IUPAC name of (3S)-3-amino-3-(3,5-dimethylphenyl)butan-1-ol (CID 131048662) is (3S)-3-amino-3-(3,5-dimethylphenyl)butan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(3,5-dimethylphenyl)butan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(3,5-dimethylphenyl)butan-1-ol is Cc1cc(C)cc([C@@](C)(N)CCO)c1.
What is the InChIKey of (3S)-3-amino-3-(3,5-dimethylphenyl)butan-1-ol?
The InChIKey is QQGHLMXPHCTUIR-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H19NO/c1-9-6-10(2)8-11(7-9)12(3,13)4-5-14/h6-8,14H,4-5,13H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-3-amino-3-(3,5-dimethylphenyl)butan-1-ol?
(3S)-3-amino-3-(3,5-dimethylphenyl)butan-1-ol has a molecular weight of 193.29 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(3,5-dimethylphenyl)butan-1-ol is sourced from PubChem (CID 131048662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).