2-methyl-1-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]but-3-en-2-ol

C18H27NO2 — CID 24714217

IUPAC2-methyl-1-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]but-3-en-2-ol
SMILESC=CC(C)(O)CN(Cc1cccc(C)c1)CC1CCCO1
InChIInChI=1S/C18H27NO2/c1-4-18(3,20)14-19(13-17-9-6-10-21-17)12-16-8-5-7-15(2)11-16/h4-5,7-8,11,17,20H,1,6,9-10,12-14H2,2-3H3
InChIKeyYOLVZKGRWMHYAA-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.91
Rot. Bonds7

About 2-methyl-1-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]but-3-en-2-ol

2-methyl-1-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]but-3-en-2-ol (PubChem CID 24714217) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]but-3-en-2-ol.

Molecular Properties

Compound Name2-methyl-1-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]but-3-en-2-ol
PubChem CID24714217
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-methyl-1-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]but-3-en-2-ol
SMILESC=CC(C)(O)CN(Cc1cccc(C)c1)CC1CCCO1
InChIInChI=1S/C18H27NO2/c1-4-18(3,20)14-19(13-17-9-6-10-21-17)12-16-8-5-7-15(2)11-16/h4-5,7-8,11,17,20H,1,6,9-10,12-14H2,2-3H3
InChIKeyYOLVZKGRWMHYAA-UHFFFAOYSA-N
XLogP2.91
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 60500846
(2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 93163081
2-imidazol-1-yl-N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 134707313
2-methyl-1-[[(2R)-oxolan-2-yl]methyl-(thiophen-3-ylmethyl)amino]propan-2-ol
CID 93166076
(2S)-1-(furan-2-ylmethoxy)-3-[(3-methylphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 93163092
N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 47646761
1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-2-methylbut-3-en-2-ol
CID 46026711
3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid
CID 122560301
N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1H-pyrrole-3-carboxamide
CID 131930390
4-[5-[[(3-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]furan-2-yl]heptan-4-ol
CID 93193997
3-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76904078
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(3-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 55648932

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]but-3-en-2-ol?
The IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]but-3-en-2-ol (CID 24714217) is 2-methyl-1-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]but-3-en-2-ol.
What is the SMILES notation for 2-methyl-1-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]but-3-en-2-ol?
The canonical SMILES for 2-methyl-1-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]but-3-en-2-ol is C=CC(C)(O)CN(Cc1cccc(C)c1)CC1CCCO1.
What is the InChIKey of 2-methyl-1-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]but-3-en-2-ol?
The InChIKey is YOLVZKGRWMHYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-18(3,20)14-19(13-17-9-6-10-21-17)12-16-8-5-7-15(2)11-16/h4-5,7-8,11,17,20H,1,6,9-10,12-14H2,2-3H3.
What are the key properties of 2-methyl-1-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]but-3-en-2-ol?
2-methyl-1-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]but-3-en-2-ol has a molecular weight of 289.42 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]but-3-en-2-ol is sourced from PubChem (CID 24714217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).