1-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-3-(4-methylpentan-2-yloxy)propan-2-ol

C17H28ClNO2 — CID 81370810

IUPAC1-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-3-(4-methylpentan-2-yloxy)propan-2-ol
SMILESCC(C)CC(C)OCC(O)CN[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C17H28ClNO2/c1-12(2)8-13(3)21-11-17(20)10-19-14(4)15-6-5-7-16(18)9-15/h5-7,9,12-14,17,19-20H,8,10-11H2,1-4H3/t13?,14-,17?/m0/s1
InChIKeyCHWXIZIUAJMOSL-UUCFBXCCSA-N
MW313.87 g/mol
LogP3.80
Rot. Bonds9

About 1-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-3-(4-methylpentan-2-yloxy)propan-2-ol

1-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-3-(4-methylpentan-2-yloxy)propan-2-ol (PubChem CID 81370810) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is 1-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-3-(4-methylpentan-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-3-(4-methylpentan-2-yloxy)propan-2-ol
PubChem CID81370810
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC Name1-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-3-(4-methylpentan-2-yloxy)propan-2-ol
SMILESCC(C)CC(C)OCC(O)CN[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C17H28ClNO2/c1-12(2)8-13(3)21-11-17(20)10-19-14(4)15-6-5-7-16(18)9-15/h5-7,9,12-14,17,19-20H,8,10-11H2,1-4H3/t13?,14-,17?/m0/s1
InChIKeyCHWXIZIUAJMOSL-UUCFBXCCSA-N
XLogP3.80
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3-chlorophenyl)ethylamino]propan-2-ol
CID 43499317
1-[1-(3-chlorophenyl)ethylamino]-3-(2-methoxyphenoxy)propan-2-ol
CID 138960443
1-[1-(3-chlorophenyl)ethylamino]-3-(2-methylphenoxy)propan-2-ol
CID 112768282
1-[1-(3-chlorophenyl)ethylamino]-3-(3,4-dimethylphenoxy)propan-2-ol
CID 138960435
1-(4-bromophenoxy)-3-[1-(3-chlorophenyl)ethylamino]propan-2-ol;hydrochloride
CID 138960458
1-[1-(3-chlorophenyl)ethylamino]-3-(2,6-dimethoxyphenoxy)propan-2-ol;hydrochloride
CID 138960452
1-[1-(3-chlorophenyl)ethylamino]-3-naphthalen-1-yloxypropan-2-ol
CID 138960502
1-[1-(3-chlorophenyl)ethylamino]-3-naphthalen-1-yloxypropan-2-ol;hydrochloride
CID 138960501
1-(3-chlorophenoxy)-3-(1-phenylethylamino)propan-2-ol
CID 60632879
1-[1-(3-chlorophenyl)ethylamino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138960420
N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methoxy-2-methylpropan-1-amine
CID 104881782
1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol
CID 81381416

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-3-(4-methylpentan-2-yloxy)propan-2-ol?
The IUPAC name of 1-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-3-(4-methylpentan-2-yloxy)propan-2-ol (CID 81370810) is 1-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-3-(4-methylpentan-2-yloxy)propan-2-ol.
What is the SMILES notation for 1-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-3-(4-methylpentan-2-yloxy)propan-2-ol?
The canonical SMILES for 1-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-3-(4-methylpentan-2-yloxy)propan-2-ol is CC(C)CC(C)OCC(O)CN[C@@H](C)c1cccc(Cl)c1.
What is the InChIKey of 1-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-3-(4-methylpentan-2-yloxy)propan-2-ol?
The InChIKey is CHWXIZIUAJMOSL-UUCFBXCCSA-N. The full InChI is InChI=1S/C17H28ClNO2/c1-12(2)8-13(3)21-11-17(20)10-19-14(4)15-6-5-7-16(18)9-15/h5-7,9,12-14,17,19-20H,8,10-11H2,1-4H3/t13?,14-,17?/m0/s1.
What are the key properties of 1-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-3-(4-methylpentan-2-yloxy)propan-2-ol?
1-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-3-(4-methylpentan-2-yloxy)propan-2-ol has a molecular weight of 313.87 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-3-(4-methylpentan-2-yloxy)propan-2-ol is sourced from PubChem (CID 81370810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).