(2S,3S)-3-(3,4-dimethoxyanilino)-2-methyl-3-phenylpropan-1-ol

C18H23NO3 — CID 135073003

IUPAC(2S,3S)-3-(3,4-dimethoxyanilino)-2-methyl-3-phenylpropan-1-ol
SMILESCOc1ccc(N[C@H](c2ccccc2)[C@H](C)CO)cc1OC
InChIInChI=1S/C18H23NO3/c1-13(12-20)18(14-7-5-4-6-8-14)19-15-9-10-16(21-2)17(11-15)22-3/h4-11,13,18-20H,12H2,1-3H3/t13-,18+/m1/s1
InChIKeyIVUXMVVHAOLAQP-ACJLOTCBSA-N
MW301.39 g/mol
LogP3.49
Rot. Bonds7

About (2S,3S)-3-(3,4-dimethoxyanilino)-2-methyl-3-phenylpropan-1-ol

(2S,3S)-3-(3,4-dimethoxyanilino)-2-methyl-3-phenylpropan-1-ol (PubChem CID 135073003) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S,3S)-3-(3,4-dimethoxyanilino)-2-methyl-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2S,3S)-3-(3,4-dimethoxyanilino)-2-methyl-3-phenylpropan-1-ol
PubChem CID135073003
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(2S,3S)-3-(3,4-dimethoxyanilino)-2-methyl-3-phenylpropan-1-ol
SMILESCOc1ccc(N[C@H](c2ccccc2)[C@H](C)CO)cc1OC
InChIInChI=1S/C18H23NO3/c1-13(12-20)18(14-7-5-4-6-8-14)19-15-9-10-16(21-2)17(11-15)22-3/h4-11,13,18-20H,12H2,1-3H3/t13-,18+/m1/s1
InChIKeyIVUXMVVHAOLAQP-ACJLOTCBSA-N
XLogP3.49
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3,4-Dimethoxy-N-(4-methoxyphenyl)benzylamine
CID 784220
3-(4-Ethoxyanilino)-1-(4-fluorophenyl)-1-propanol
CID 3427706
4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide
CID 2212069
N-(4-Methoxybenzyl)-3,5-trimethoxyaniline
CID 364712
N-[(4-methylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 784224
1-(3,4-Dimethoxyphenyl)-3-m-tolylpiperidin-4-amine
CID 11617492
(R,S/S,R)-syn-1-((3-methoxyphenyl)(methyl)amino)-3-(methylamino)-1-phenylpropan-2-ol
CID 24897487
(R,S/S,R)-syn-1-(4-methoxyphenyl)-1-(methyl(phenyl)amino)-3-(methylamino)propan-2-ol
CID 24897689
(R,S/S,R)-syn-1-((4-methoxyphenyl)(methyl)amino)-3-(methylamino)-1-phenylpropan-2-ol
CID 42629242
(S)-1-(4-methoxy-3-((4-methylpentyl)oxy)phenyl)-3-(1-phenylethyl)urea
CID 57384050
5-Ethyl-2-[2-fluoro-4-(3-hydroxy-propylamino)-phenoxy]-phenol
CID 59191344
1-(2-hydroxyethyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea
CID 71450410

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(3,4-dimethoxyanilino)-2-methyl-3-phenylpropan-1-ol?
The IUPAC name of (2S,3S)-3-(3,4-dimethoxyanilino)-2-methyl-3-phenylpropan-1-ol (CID 135073003) is (2S,3S)-3-(3,4-dimethoxyanilino)-2-methyl-3-phenylpropan-1-ol.
What is the SMILES notation for (2S,3S)-3-(3,4-dimethoxyanilino)-2-methyl-3-phenylpropan-1-ol?
The canonical SMILES for (2S,3S)-3-(3,4-dimethoxyanilino)-2-methyl-3-phenylpropan-1-ol is COc1ccc(N[C@H](c2ccccc2)[C@H](C)CO)cc1OC.
What is the InChIKey of (2S,3S)-3-(3,4-dimethoxyanilino)-2-methyl-3-phenylpropan-1-ol?
The InChIKey is IVUXMVVHAOLAQP-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H23NO3/c1-13(12-20)18(14-7-5-4-6-8-14)19-15-9-10-16(21-2)17(11-15)22-3/h4-11,13,18-20H,12H2,1-3H3/t13-,18+/m1/s1.
What are the key properties of (2S,3S)-3-(3,4-dimethoxyanilino)-2-methyl-3-phenylpropan-1-ol?
(2S,3S)-3-(3,4-dimethoxyanilino)-2-methyl-3-phenylpropan-1-ol has a molecular weight of 301.39 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(3,4-dimethoxyanilino)-2-methyl-3-phenylpropan-1-ol is sourced from PubChem (CID 135073003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).