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

C12H20ClNO2 — CID 171231573

IUPAC(3S)-3-amino-3-(2-propan-2-yloxyphenyl)propan-1-ol;hydrochloride
SMILESCC(C)Oc1ccccc1[C@@H](N)CCO.Cl
InChIInChI=1S/C12H19NO2.ClH/c1-9(2)15-12-6-4-3-5-10(12)11(13)7-8-14;/h3-6,9,11,14H,7-8,13H2,1-2H3;1H/t11-;/m0./s1
InChIKeyKBPUJNMCBKVOSU-MERQFXBCSA-N
MW245.75 g/mol
LogP2.28
Rot. Bonds5

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

(3S)-3-amino-3-(2-propan-2-yloxyphenyl)propan-1-ol;hydrochloride (PubChem CID 171231573) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-propan-2-yloxyphenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-propan-2-yloxyphenyl)propan-1-ol;hydrochloride
PubChem CID171231573
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Name(3S)-3-amino-3-(2-propan-2-yloxyphenyl)propan-1-ol;hydrochloride
SMILESCC(C)Oc1ccccc1[C@@H](N)CCO.Cl
InChIInChI=1S/C12H19NO2.ClH/c1-9(2)15-12-6-4-3-5-10(12)11(13)7-8-14;/h3-6,9,11,14H,7-8,13H2,1-2H3;1H/t11-;/m0./s1
InChIKeyKBPUJNMCBKVOSU-MERQFXBCSA-N
XLogP2.28
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-3-fluoro-1-(2-propan-2-yloxyphenyl)propan-1-amine
CID 171231545
(1S)-1-(2-propan-2-yloxyphenyl)pentan-1-amine
CID 171231533
(1R)-1-(2-propan-2-yloxyphenyl)butane-1,4-diamine
CID 171211917
4,4-dimethyl-1-(2-propan-2-yloxyphenyl)pentan-1-amine
CID 114211571
3-amino-3-(3-methoxy-2-methylphenyl)propan-1-ol
CID 83830990
3-(furan-2-yl)-1-(2-propan-2-yloxyphenyl)propan-1-amine
CID 105170945
2-(1-amino-3-hydroxypropyl)phenol;hydrochloride
CID 170874374
2-[(1S)-1-amino-3-hydroxypropyl]-6-methoxyphenol;hydrochloride
CID 171231919
1-(2-propan-2-yloxyphenyl)-3-pyridin-3-ylpropan-1-amine
CID 105171022
3-amino-3-(2-ethylphenyl)propan-1-ol;hydrochloride
CID 170874839
(3S)-3-amino-3-(2-iodophenyl)propan-1-ol;hydrochloride
CID 171230144
(R)-cyclopropyl-(2-propan-2-yloxyphenyl)methanamine;hydrochloride
CID 171211944

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-propan-2-yloxyphenyl)propan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(2-propan-2-yloxyphenyl)propan-1-ol;hydrochloride (CID 171231573) is (3S)-3-amino-3-(2-propan-2-yloxyphenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(2-propan-2-yloxyphenyl)propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(2-propan-2-yloxyphenyl)propan-1-ol;hydrochloride is CC(C)Oc1ccccc1[C@@H](N)CCO.Cl.
What is the InChIKey of (3S)-3-amino-3-(2-propan-2-yloxyphenyl)propan-1-ol;hydrochloride?
The InChIKey is KBPUJNMCBKVOSU-MERQFXBCSA-N. The full InChI is InChI=1S/C12H19NO2.ClH/c1-9(2)15-12-6-4-3-5-10(12)11(13)7-8-14;/h3-6,9,11,14H,7-8,13H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(2-propan-2-yloxyphenyl)propan-1-ol;hydrochloride?
(3S)-3-amino-3-(2-propan-2-yloxyphenyl)propan-1-ol;hydrochloride has a molecular weight of 245.75 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-propan-2-yloxyphenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 171231573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).