(3S)-3-amino-3-(3-propan-2-ylphenyl)propan-1-ol;hydrochloride

C12H20ClNO — CID 171231623

IUPAC(3S)-3-amino-3-(3-propan-2-ylphenyl)propan-1-ol;hydrochloride
SMILESCC(C)c1cccc([C@@H](N)CCO)c1.Cl
InChIInChI=1S/C12H19NO.ClH/c1-9(2)10-4-3-5-11(8-10)12(13)6-7-14;/h3-5,8-9,12,14H,6-7,13H2,1-2H3;1H/t12-;/m0./s1
InChIKeyNEDFISMWPGIRML-YDALLXLXSA-N
MW229.75 g/mol
LogP2.61
Rot. Bonds4

About (3S)-3-amino-3-(3-propan-2-ylphenyl)propan-1-ol;hydrochloride

(3S)-3-amino-3-(3-propan-2-ylphenyl)propan-1-ol;hydrochloride (PubChem CID 171231623) has the molecular formula C12H20ClNO and a molecular weight of 229.75 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-propan-2-ylphenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-propan-2-ylphenyl)propan-1-ol;hydrochloride
PubChem CID171231623
Molecular FormulaC12H20ClNO
Molecular Weight229.75 g/mol
Exact Mass229.12
IUPAC Name(3S)-3-amino-3-(3-propan-2-ylphenyl)propan-1-ol;hydrochloride
SMILESCC(C)c1cccc([C@@H](N)CCO)c1.Cl
InChIInChI=1S/C12H19NO.ClH/c1-9(2)10-4-3-5-11(8-10)12(13)6-7-14;/h3-5,8-9,12,14H,6-7,13H2,1-2H3;1H/t12-;/m0./s1
InChIKeyNEDFISMWPGIRML-YDALLXLXSA-N
XLogP2.61
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(3-propan-2-ylphenyl)hexan-1-amine;hydrochloride
CID 171231590
(1S)-1-(3-propan-2-ylphenyl)butane-1,4-diamine
CID 171231579
(1R)-1-(3-propan-2-ylphenyl)hexan-1-amine
CID 171211984
(4R)-4-amino-4-(3-methylphenyl)butan-1-ol;hydrochloride
CID 171209897
(1S)-3-methyl-1-(3-propan-2-ylphenyl)butan-1-amine
CID 71074498
(3S)-3-amino-3-naphthalen-2-ylpropan-1-ol;hydrochloride
CID 171220879
3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propan-1-ol
CID 84781818
3-amino-3-[3-[3-(hydroxymethyl)phenyl]phenyl]propan-1-ol;hydrochloride
CID 170875196
(1R)-2-methoxy-1-(3-propan-2-ylphenyl)ethanamine
CID 55295618
(1S,2S)-1-(3-propan-2-ylphenyl)propane-1,2-diamine
CID 130804056
1-(3-propan-2-ylphenyl)ethanamine
CID 63886929
3-amino-3-[3-[2-(hydroxymethyl)phenyl]phenyl]propan-1-ol;hydrochloride
CID 170875194

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-propan-2-ylphenyl)propan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(3-propan-2-ylphenyl)propan-1-ol;hydrochloride (CID 171231623) is (3S)-3-amino-3-(3-propan-2-ylphenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(3-propan-2-ylphenyl)propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(3-propan-2-ylphenyl)propan-1-ol;hydrochloride is CC(C)c1cccc([C@@H](N)CCO)c1.Cl.
What is the InChIKey of (3S)-3-amino-3-(3-propan-2-ylphenyl)propan-1-ol;hydrochloride?
The InChIKey is NEDFISMWPGIRML-YDALLXLXSA-N. The full InChI is InChI=1S/C12H19NO.ClH/c1-9(2)10-4-3-5-11(8-10)12(13)6-7-14;/h3-5,8-9,12,14H,6-7,13H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(3-propan-2-ylphenyl)propan-1-ol;hydrochloride?
(3S)-3-amino-3-(3-propan-2-ylphenyl)propan-1-ol;hydrochloride has a molecular weight of 229.75 g/mol, XLogP of 2.61, 4 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-propan-2-ylphenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 171231623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).