(2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol

C20H27NO2 — CID 93161495

IUPAC(2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCCCN(Cc1ccccc1)C[C@H](O)COc1ccccc1C
InChIInChI=1S/C20H27NO2/c1-3-13-21(14-18-10-5-4-6-11-18)15-19(22)16-23-20-12-8-7-9-17(20)2/h4-12,19,22H,3,13-16H2,1-2H3/t19-/m0/s1
InChIKeyJJQFKWWSEQYINP-IBGZPJMESA-N
MW313.44 g/mol
LogP3.65
Rot. Bonds9

About (2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol

(2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 93161495) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol
PubChem CID93161495
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCCCN(Cc1ccccc1)C[C@H](O)COc1ccccc1C
InChIInChI=1S/C20H27NO2/c1-3-13-21(14-18-10-5-4-6-11-18)15-19(22)16-23-20-12-8-7-9-17(20)2/h4-12,19,22H,3,13-16H2,1-2H3/t19-/m0/s1
InChIKeyJJQFKWWSEQYINP-IBGZPJMESA-N
XLogP3.65
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93163727
(2R)-1-[(2,5-dimethylphenyl)methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol
CID 93161722
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2,3-dimethylphenoxy)propan-2-ol
CID 27332155
1-[benzyl(methyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 117067141
1-[(2,4-dimethylphenyl)methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol
CID 42682310
(2S)-1-[benzyl-[(3-fluorophenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93164915
1-[benzyl-[(3-fluorophenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007957
(2S)-1-[benzyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 93164463
(2R)-1-[benzyl(furan-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 2502652
1-[cyclopropylmethyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 78782947
1-(2-methylphenoxy)-3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 24717275
1-[bis(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 3843080

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol (CID 93161495) is (2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol is CCCN(Cc1ccccc1)C[C@H](O)COc1ccccc1C.
What is the InChIKey of (2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is JJQFKWWSEQYINP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H27NO2/c1-3-13-21(14-18-10-5-4-6-11-18)15-19(22)16-23-20-12-8-7-9-17(20)2/h4-12,19,22H,3,13-16H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol?
(2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 313.44 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 93161495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).