(2S)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol

C22H31NO2 — CID 93163720

IUPAC(2S)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCc1ccc(CN(Cc2ccccc2)C[C@H](O)COCC(C)C)cc1
InChIInChI=1S/C22H31NO2/c1-18(2)16-25-17-22(24)15-23(13-20-7-5-4-6-8-20)14-21-11-9-19(3)10-12-21/h4-12,18,22,24H,13-17H2,1-3H3/t22-/m0/s1
InChIKeyQZKAFLYGUQYFMB-QFIPXVFZSA-N
MW341.50 g/mol
LogP4.03
Rot. Bonds10

About (2S)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol

(2S)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 93163720) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (2S)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
PubChem CID93163720
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name(2S)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCc1ccc(CN(Cc2ccccc2)C[C@H](O)COCC(C)C)cc1
InChIInChI=1S/C22H31NO2/c1-18(2)16-25-17-22(24)15-23(13-20-7-5-4-6-8-20)14-21-11-9-19(3)10-12-21/h4-12,18,22,24H,13-17H2,1-3H3/t22-/m0/s1
InChIKeyQZKAFLYGUQYFMB-QFIPXVFZSA-N
XLogP4.03
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[benzyl(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713638
1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46007539
(2R)-1-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93161816
(2R)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93163727
1-[benzyl(propan-2-yl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713905
(2R)-1-[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93164162
1-(2-methylphenoxy)-3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 24717275
1-[butan-2-yl-[(4-methylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 46007544
1-[benzyl(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713650
(2S)-1-[(4-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93160644
(2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93164962
1-(furan-2-ylmethoxy)-3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 46006706

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
The IUPAC name of (2S)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol (CID 93163720) is (2S)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol is Cc1ccc(CN(Cc2ccccc2)C[C@H](O)COCC(C)C)cc1.
What is the InChIKey of (2S)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
The InChIKey is QZKAFLYGUQYFMB-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H31NO2/c1-18(2)16-25-17-22(24)15-23(13-20-7-5-4-6-8-20)14-21-11-9-19(3)10-12-21/h4-12,18,22,24H,13-17H2,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
(2S)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 341.50 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 93163720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).