(2S)-1-[(4-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol

C20H35NO3 — CID 93160644

IUPAC(2S)-1-[(4-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCOc1ccc(CN(CCC(C)C)C[C@H](O)COCC(C)C)cc1
InChIInChI=1S/C20H35NO3/c1-16(2)10-11-21(13-19(22)15-24-14-17(3)4)12-18-6-8-20(23-5)9-7-18/h6-9,16-17,19,22H,10-15H2,1-5H3/t19-/m0/s1
InChIKeyMXAOLYADGZBOJT-IBGZPJMESA-N
MW337.50 g/mol
LogP3.58
Rot. Bonds12

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

(2S)-1-[(4-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 93160644) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is (2S)-1-[(4-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
PubChem CID93160644
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name(2S)-1-[(4-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCOc1ccc(CN(CCC(C)C)C[C@H](O)COCC(C)C)cc1
InChIInChI=1S/C20H35NO3/c1-16(2)10-11-21(13-19(22)15-24-14-17(3)4)12-18-6-8-20(23-5)9-7-18/h6-9,16-17,19,22H,10-15H2,1-5H3/t19-/m0/s1
InChIKeyMXAOLYADGZBOJT-IBGZPJMESA-N
XLogP3.58
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[[(2R)-butan-2-yl]-[(4-methoxyphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 99729146
(2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93162938
(2R)-1-[(4-methoxyphenyl)methyl-propylamino]-3-phenylmethoxypropan-2-ol
CID 93160595
(2R)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93160531
(2S)-1-(4-methoxyphenoxy)-3-[3-methylbutyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 93163150
1-[(2,3-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46007068
(2S)-1-[(2,3-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93161653
1-[benzyl(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713638
(2S)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93163720
1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 24717288
(2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol
CID 93160526
(2R)-1-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93163679

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(4-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol (CID 93160644) is (2S)-1-[(4-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(4-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(4-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol is COc1ccc(CN(CCC(C)C)C[C@H](O)COCC(C)C)cc1.
What is the InChIKey of (2S)-1-[(4-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol?
The InChIKey is MXAOLYADGZBOJT-IBGZPJMESA-N. The full InChI is InChI=1S/C20H35NO3/c1-16(2)10-11-21(13-19(22)15-24-14-17(3)4)12-18-6-8-20(23-5)9-7-18/h6-9,16-17,19,22H,10-15H2,1-5H3/t19-/m0/s1.
What are the key properties of (2S)-1-[(4-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol?
(2S)-1-[(4-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 337.50 g/mol, XLogP of 3.58, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 93160644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).