(2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol

C20H26ClNO2 — CID 93161416

IUPAC(2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol
SMILESCC(C)CN(Cc1ccccc1)C[C@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C20H26ClNO2/c1-16(2)12-22(13-17-6-4-3-5-7-17)14-19(23)15-24-20-10-8-18(21)9-11-20/h3-11,16,19,23H,12-15H2,1-2H3/t19-/m0/s1
InChIKeyBINYMKAIEDOTRG-IBGZPJMESA-N
MW347.89 g/mol
LogP4.24
Rot. Bonds9

About (2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol

(2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol (PubChem CID 93161416) has the molecular formula C20H26ClNO2 and a molecular weight of 347.89 g/mol. Its IUPAC name is (2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol
PubChem CID93161416
Molecular FormulaC20H26ClNO2
Molecular Weight347.89 g/mol
Exact Mass347.17
IUPAC Name(2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol
SMILESCC(C)CN(Cc1ccccc1)C[C@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C20H26ClNO2/c1-16(2)12-22(13-17-6-4-3-5-7-17)14-19(23)15-24-20-10-8-18(21)9-11-20/h3-11,16,19,23H,12-15H2,1-2H3/t19-/m0/s1
InChIKeyBINYMKAIEDOTRG-IBGZPJMESA-N
XLogP4.24
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 42682308
(2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol
CID 93160526
1-(4-chlorophenoxy)-3-[2-methylpropyl(thiophen-3-ylmethyl)amino]propan-2-ol
CID 46007278
1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132585802
1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 46007695
1-[benzyl(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713638
(2R)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol
CID 93162445
1-[benzyl(ethyl)amino]-3-(4-fluorophenoxy)propan-2-ol
CID 3395727
1-[4-[3-(dibenzylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 55361614
(2S)-1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93147028
1-[benzyl(2-hydroxyethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 21237741
1-[benzyl-[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 132585804

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol (CID 93161416) is (2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol is CC(C)CN(Cc1ccccc1)C[C@H](O)COc1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol?
The InChIKey is BINYMKAIEDOTRG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26ClNO2/c1-16(2)12-22(13-17-6-4-3-5-7-17)14-19(23)15-24-20-10-8-18(21)9-11-20/h3-11,16,19,23H,12-15H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol?
(2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol has a molecular weight of 347.89 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol is sourced from PubChem (CID 93161416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).