(2S)-1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol

C21H27NO2 — CID 93163790

IUPAC(2S)-1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccc(CN(C[C@H](O)COc2ccccc2C)C2CC2)cc1
InChIInChI=1S/C21H27NO2/c1-16-7-9-18(10-8-16)13-22(19-11-12-19)14-20(23)15-24-21-6-4-3-5-17(21)2/h3-10,19-20,23H,11-15H2,1-2H3/t20-/m0/s1
InChIKeyKDJKSVJWOIQASZ-FQEVSTJZSA-N
MW325.45 g/mol
LogP3.71
Rot. Bonds8

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

(2S)-1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 93163790) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (2S)-1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
PubChem CID93163790
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(2S)-1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccc(CN(C[C@H](O)COc2ccccc2C)C2CC2)cc1
InChIInChI=1S/C21H27NO2/c1-16-7-9-18(10-8-16)13-22(19-11-12-19)14-20(23)15-24-21-6-4-3-5-17(21)2/h3-10,19-20,23H,11-15H2,1-2H3/t20-/m0/s1
InChIKeyKDJKSVJWOIQASZ-FQEVSTJZSA-N
XLogP3.71
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)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-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007609
1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol
CID 155171662
(2S)-1-[cyclopropyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93161874
(2R)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93163727
1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 24714099
(2R)-1-[cyclopropyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93116154
2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]phenol
CID 7872383
1-(2-methylphenoxy)-3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 24717275
1-[cyclopropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 42794853
(2R)-1-(2-methylphenoxy)-3-[(4-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 98688528
1-[benzyl(methyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 117067141
(2R)-1-[(4-fluorophenyl)methyl-propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol
CID 93164105

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol (CID 93163790) is (2S)-1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol is Cc1ccc(CN(C[C@H](O)COc2ccccc2C)C2CC2)cc1.
What is the InChIKey of (2S)-1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is KDJKSVJWOIQASZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27NO2/c1-16-7-9-18(10-8-16)13-22(19-11-12-19)14-20(23)15-24-21-6-4-3-5-17(21)2/h3-10,19-20,23H,11-15H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol?
(2S)-1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 325.45 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 93163790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).