(2S)-1-[(3-methylphenyl)methyl-propan-2-ylamino]-3-phenylpropan-2-ol

C20H27NO — CID 93162276

IUPAC(2S)-1-[(3-methylphenyl)methyl-propan-2-ylamino]-3-phenylpropan-2-ol
SMILESCc1cccc(CN(C[C@@H](O)Cc2ccccc2)C(C)C)c1
InChIInChI=1S/C20H27NO/c1-16(2)21(14-19-11-7-8-17(3)12-19)15-20(22)13-18-9-5-4-6-10-18/h4-12,16,20,22H,13-15H2,1-3H3/t20-/m0/s1
InChIKeyZBHKCDBGXQAGQY-FQEVSTJZSA-N
MW297.44 g/mol
LogP3.81
Rot. Bonds7

About (2S)-1-[(3-methylphenyl)methyl-propan-2-ylamino]-3-phenylpropan-2-ol

(2S)-1-[(3-methylphenyl)methyl-propan-2-ylamino]-3-phenylpropan-2-ol (PubChem CID 93162276) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is (2S)-1-[(3-methylphenyl)methyl-propan-2-ylamino]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3-methylphenyl)methyl-propan-2-ylamino]-3-phenylpropan-2-ol
PubChem CID93162276
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name(2S)-1-[(3-methylphenyl)methyl-propan-2-ylamino]-3-phenylpropan-2-ol
SMILESCc1cccc(CN(C[C@@H](O)Cc2ccccc2)C(C)C)c1
InChIInChI=1S/C20H27NO/c1-16(2)21(14-19-11-7-8-17(3)12-19)15-20(22)13-18-9-5-4-6-10-18/h4-12,16,20,22H,13-15H2,1-3H3/t20-/m0/s1
InChIKeyZBHKCDBGXQAGQY-FQEVSTJZSA-N
XLogP3.81
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 93163145
1-phenyl-3-[propan-2-yl(thiophen-3-ylmethyl)amino]propan-2-ol
CID 42837065
(2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 125487705
1-[cyclopropyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 42837050
2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid
CID 39244683
1-[(2-chlorophenyl)methyl-propan-2-ylamino]-3-phenylpropan-2-ol
CID 46007574
1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 24717307
4-(3-methylphenyl)-1-phenylbutan-2-ol
CID 63016612
(2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 99732486
1-[2-hydroxypropyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 4662474
(2R)-1-[(3-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]-3-phenylpropan-2-ol
CID 93162213
3-methyl-4-(3-methylphenyl)butan-2-ol
CID 22157927

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-methylphenyl)methyl-propan-2-ylamino]-3-phenylpropan-2-ol?
The IUPAC name of (2S)-1-[(3-methylphenyl)methyl-propan-2-ylamino]-3-phenylpropan-2-ol (CID 93162276) is (2S)-1-[(3-methylphenyl)methyl-propan-2-ylamino]-3-phenylpropan-2-ol.
What is the SMILES notation for (2S)-1-[(3-methylphenyl)methyl-propan-2-ylamino]-3-phenylpropan-2-ol?
The canonical SMILES for (2S)-1-[(3-methylphenyl)methyl-propan-2-ylamino]-3-phenylpropan-2-ol is Cc1cccc(CN(C[C@@H](O)Cc2ccccc2)C(C)C)c1.
What is the InChIKey of (2S)-1-[(3-methylphenyl)methyl-propan-2-ylamino]-3-phenylpropan-2-ol?
The InChIKey is ZBHKCDBGXQAGQY-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H27NO/c1-16(2)21(14-19-11-7-8-17(3)12-19)15-20(22)13-18-9-5-4-6-10-18/h4-12,16,20,22H,13-15H2,1-3H3/t20-/m0/s1.
What are the key properties of (2S)-1-[(3-methylphenyl)methyl-propan-2-ylamino]-3-phenylpropan-2-ol?
(2S)-1-[(3-methylphenyl)methyl-propan-2-ylamino]-3-phenylpropan-2-ol has a molecular weight of 297.44 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-methylphenyl)methyl-propan-2-ylamino]-3-phenylpropan-2-ol is sourced from PubChem (CID 93162276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).