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

C17H29NO — CID 93163155

IUPAC(2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]butan-2-ol
SMILESCC[C@H](O)CN(CCC(C)C)Cc1cccc(C)c1
InChIInChI=1S/C17H29NO/c1-5-17(19)13-18(10-9-14(2)3)12-16-8-6-7-15(4)11-16/h6-8,11,14,17,19H,5,9-10,12-13H2,1-4H3/t17-/m0/s1
InChIKeySCWOZDJLMWFEMI-KRWDZBQOSA-N
MW263.43 g/mol
LogP3.61
Rot. Bonds8

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

(2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]butan-2-ol (PubChem CID 93163155) has the molecular formula C17H29NO and a molecular weight of 263.43 g/mol. Its IUPAC name is (2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]butan-2-ol
PubChem CID93163155
Molecular FormulaC17H29NO
Molecular Weight263.43 g/mol
Exact Mass263.22
IUPAC Name(2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]butan-2-ol
SMILESCC[C@H](O)CN(CCC(C)C)Cc1cccc(C)c1
InChIInChI=1S/C17H29NO/c1-5-17(19)13-18(10-9-14(2)3)12-16-8-6-7-15(4)11-16/h6-8,11,14,17,19H,5,9-10,12-13H2,1-4H3/t17-/m0/s1
InChIKeySCWOZDJLMWFEMI-KRWDZBQOSA-N
XLogP3.61
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 53.61
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-[(3-methylphenyl)methyl-propylamino]pentan-2-ol
CID 46007418
(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93163124
(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-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol
CID 46006960
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
1-[cyclopropyl-[(3-methylphenyl)methyl]amino]butan-2-ol
CID 24714412
(2R)-3-methyl-1-[(3-methylphenyl)methyl-(2-methylpropyl)amino]butan-2-ol
CID 93162962
1-[(3-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]pentan-2-ol
CID 24714634

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]butan-2-ol?
The IUPAC name of (2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]butan-2-ol (CID 93163155) is (2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]butan-2-ol.
What is the SMILES notation for (2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]butan-2-ol?
The canonical SMILES for (2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]butan-2-ol is CC[C@H](O)CN(CCC(C)C)Cc1cccc(C)c1.
What is the InChIKey of (2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]butan-2-ol?
The InChIKey is SCWOZDJLMWFEMI-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H29NO/c1-5-17(19)13-18(10-9-14(2)3)12-16-8-6-7-15(4)11-16/h6-8,11,14,17,19H,5,9-10,12-13H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]butan-2-ol?
(2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]butan-2-ol has a molecular weight of 263.43 g/mol, XLogP of 3.61, 8 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]butan-2-ol is sourced from PubChem (CID 93163155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).