1-(3,4-dimethylphenyl)-N-[2-(oxolan-3-yl)ethyl]ethanamine

C16H25NO — CID 113424522

IUPAC1-(3,4-dimethylphenyl)-N-[2-(oxolan-3-yl)ethyl]ethanamine
SMILESCc1ccc(C(C)NCCC2CCOC2)cc1C
InChIInChI=1S/C16H25NO/c1-12-4-5-16(10-13(12)2)14(3)17-8-6-15-7-9-18-11-15/h4-5,10,14-15,17H,6-9,11H2,1-3H3
InChIKeyLBHCZWRWWKOWQI-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.38
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-N-[2-(oxolan-3-yl)ethyl]ethanamine

1-(3,4-dimethylphenyl)-N-[2-(oxolan-3-yl)ethyl]ethanamine (PubChem CID 113424522) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-[2-(oxolan-3-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N-[2-(oxolan-3-yl)ethyl]ethanamine
PubChem CID113424522
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-(3,4-dimethylphenyl)-N-[2-(oxolan-3-yl)ethyl]ethanamine
SMILESCc1ccc(C(C)NCCC2CCOC2)cc1C
InChIInChI=1S/C16H25NO/c1-12-4-5-16(10-13(12)2)14(3)17-8-6-15-7-9-18-11-15/h4-5,10,14-15,17H,6-9,11H2,1-3H3
InChIKeyLBHCZWRWWKOWQI-UHFFFAOYSA-N
XLogP3.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[2-(oxolan-3-yl)ethyl]ethanamine
CID 103878969
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(oxolan-3-yl)ethyl]ethanamine
CID 104538043
1-[4-methoxy-3-(methoxymethyl)phenyl]-N-[2-(oxolan-3-yl)ethyl]ethanamine
CID 104537926
1-(5-fluoro-3-pyridinyl)-N-[2-(oxolan-3-yl)ethyl]ethanamine
CID 113424527
1-(2,6-difluorophenyl)-N-[2-(oxolan-3-yl)ethyl]ethanamine
CID 113411965
1-(4-tert-butylphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43674130
1-(3-methyl-1-benzofuran-2-yl)-N-[2-(oxolan-3-yl)ethyl]ethanamine
CID 104538015
3-methyl-N-[2-(oxolan-3-yl)ethyl]butan-2-amine
CID 104537978
(1R)-N-(oxolan-3-ylmethyl)-1-pyridin-4-ylethanamine
CID 81406305
1-(4-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43202343
1-(3-bromophenyl)-N-[2-(oxolan-3-yl)ethyl]propan-1-amine
CID 113424548
1-(3-chloro-4-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 54931991

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-[2-(oxolan-3-yl)ethyl]ethanamine?
The IUPAC name of 1-(3,4-dimethylphenyl)-N-[2-(oxolan-3-yl)ethyl]ethanamine (CID 113424522) is 1-(3,4-dimethylphenyl)-N-[2-(oxolan-3-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-[2-(oxolan-3-yl)ethyl]ethanamine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N-[2-(oxolan-3-yl)ethyl]ethanamine is Cc1ccc(C(C)NCCC2CCOC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N-[2-(oxolan-3-yl)ethyl]ethanamine?
The InChIKey is LBHCZWRWWKOWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-12-4-5-16(10-13(12)2)14(3)17-8-6-15-7-9-18-11-15/h4-5,10,14-15,17H,6-9,11H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-N-[2-(oxolan-3-yl)ethyl]ethanamine?
1-(3,4-dimethylphenyl)-N-[2-(oxolan-3-yl)ethyl]ethanamine has a molecular weight of 247.38 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N-[2-(oxolan-3-yl)ethyl]ethanamine is sourced from PubChem (CID 113424522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).