(2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol

C22H31NO — CID 93163145

IUPAC(2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol
SMILESCc1cccc(CN(CCC(C)C)C[C@@H](O)Cc2ccccc2)c1
InChIInChI=1S/C22H31NO/c1-18(2)12-13-23(16-21-11-7-8-19(3)14-21)17-22(24)15-20-9-5-4-6-10-20/h4-11,14,18,22,24H,12-13,15-17H2,1-3H3/t22-/m0/s1
InChIKeyBIOYMHAMZGLMAX-QFIPXVFZSA-N
MW325.50 g/mol
LogP4.45
Rot. Bonds9

About (2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol

(2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol (PubChem CID 93163145) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is (2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol
PubChem CID93163145
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name(2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol
SMILESCc1cccc(CN(CCC(C)C)C[C@@H](O)Cc2ccccc2)c1
InChIInChI=1S/C22H31NO/c1-18(2)12-13-23(16-21-11-7-8-19(3)14-21)17-22(24)15-20-9-5-4-6-10-20/h4-11,14,18,22,24H,12-13,15-17H2,1-3H3/t22-/m0/s1
InChIKeyBIOYMHAMZGLMAX-QFIPXVFZSA-N
XLogP4.45
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]butan-2-ol
CID 93163155
(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93163124
(2S)-1-[(3-methylphenyl)methyl-propan-2-ylamino]-3-phenylpropan-2-ol
CID 93162276
(2R)-1-[(3-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]-3-phenylpropan-2-ol
CID 93162213
(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93163167
1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46007442
(2S)-1-(4-methoxyphenoxy)-3-[3-methylbutyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 93163150
1-[3-methylbutyl-[(5-methylfuran-2-yl)methyl]amino]-3-phenylpropan-2-ol
CID 46007121
1-[(3-methylphenyl)methyl-propylamino]pentan-2-ol
CID 46007418
1-[cyclopropyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 42837050
1-[2-hydroxypropyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 4662474
1-[(3-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 46007409

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol?
The IUPAC name of (2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol (CID 93163145) is (2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol.
What is the SMILES notation for (2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol?
The canonical SMILES for (2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol is Cc1cccc(CN(CCC(C)C)C[C@@H](O)Cc2ccccc2)c1.
What is the InChIKey of (2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol?
The InChIKey is BIOYMHAMZGLMAX-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H31NO/c1-18(2)12-13-23(16-21-11-7-8-19(3)14-21)17-22(24)15-20-9-5-4-6-10-20/h4-11,14,18,22,24H,12-13,15-17H2,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol?
(2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol has a molecular weight of 325.50 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol is sourced from PubChem (CID 93163145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).