(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol

C18H29NO3 — CID 93166056

IUPAC(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol
SMILESC=C[C@](C)(O)CN(Cc1ccc(OC)c(OC)c1)CC(C)C
InChIInChI=1S/C18H29NO3/c1-7-18(4,20)13-19(11-14(2)3)12-15-8-9-16(21-5)17(10-15)22-6/h7-10,14,20H,1,11-13H2,2-6H3/t18-/m0/s1
InChIKeyJVKKZRSAOYZQAV-SFHVURJKSA-N
MW307.43 g/mol
LogP3.10
Rot. Bonds9

About (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol

(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol (PubChem CID 93166056) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol
PubChem CID93166056
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol
SMILESC=C[C@](C)(O)CN(Cc1ccc(OC)c(OC)c1)CC(C)C
InChIInChI=1S/C18H29NO3/c1-7-18(4,20)13-19(11-14(2)3)12-15-8-9-16(21-5)17(10-15)22-6/h7-10,14,20H,1,11-13H2,2-6H3/t18-/m0/s1
InChIKeyJVKKZRSAOYZQAV-SFHVURJKSA-N
XLogP3.10
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-2-methylpropan-2-ol
CID 24714459
1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-2-methylbut-3-en-2-ol
CID 42837575
(2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol
CID 93160830
1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol
CID 42843277
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 93160834
4-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenol
CID 82977222
1-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol
CID 46006960
1-N-[(3,4-dimethoxyphenyl)methyl]-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115222331
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46006868
2-[(3,4-dimethoxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107485867
(2S)-1-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93161088
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol?
The IUPAC name of (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol (CID 93166056) is (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol.
What is the SMILES notation for (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol?
The canonical SMILES for (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol is C=C[C@](C)(O)CN(Cc1ccc(OC)c(OC)c1)CC(C)C.
What is the InChIKey of (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol?
The InChIKey is JVKKZRSAOYZQAV-SFHVURJKSA-N. The full InChI is InChI=1S/C18H29NO3/c1-7-18(4,20)13-19(11-14(2)3)12-15-8-9-16(21-5)17(10-15)22-6/h7-10,14,20H,1,11-13H2,2-6H3/t18-/m0/s1.
What are the key properties of (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol?
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol has a molecular weight of 307.43 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 93166056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).