1-[4-[(2,5-dimethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine

C16H25NO — CID 55131213

IUPAC1-[4-[(2,5-dimethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine
SMILESCNCC1(Cc2cc(C)ccc2C)CCOCC1
InChIInChI=1S/C16H25NO/c1-13-4-5-14(2)15(10-13)11-16(12-17-3)6-8-18-9-7-16/h4-5,10,17H,6-9,11-12H2,1-3H3
InChIKeyKYAIHWAUTKBWBI-UHFFFAOYSA-N
MW247.38 g/mol
LogP2.86
Rot. Bonds4

About 1-[4-[(2,5-dimethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine

1-[4-[(2,5-dimethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine (PubChem CID 55131213) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-[4-[(2,5-dimethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[(2,5-dimethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine
PubChem CID55131213
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-[4-[(2,5-dimethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine
SMILESCNCC1(Cc2cc(C)ccc2C)CCOCC1
InChIInChI=1S/C16H25NO/c1-13-4-5-14(2)15(10-13)11-16(12-17-3)6-8-18-9-7-16/h4-5,10,17H,6-9,11-12H2,1-3H3
InChIKeyKYAIHWAUTKBWBI-UHFFFAOYSA-N
XLogP2.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(chloromethyl)-3-[(2,5-dimethylphenyl)methyl]oxolane
CID 66036150
N-[[1-[(2,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine
CID 65194883
1-(2,5-dimethylphenyl)-N-[[1-(methylaminomethyl)cyclobutyl]methyl]methanamine
CID 115246164
1-[4-[(2-bromo-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine
CID 62906086
N-[[4-[(5-fluoro-2-methylphenyl)methyl]oxan-4-yl]methyl]propan-2-amine
CID 105374964
N-[[1-[(2,5-dimethylphenyl)methyl]cyclopropyl]methyl]-2-methylpropan-1-amine
CID 66026917
1-[4-[(4-ethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine
CID 62905195
1-(4-benzyloxan-4-yl)-N-methylmethanamine
CID 62905192
1-[4-(2,4-dimethylphenyl)oxan-4-yl]-N-methylmethanamine
CID 82475681
N-[[4-[(5-fluoro-2-methylphenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine
CID 105374968
N-methyl-1-[3-[(3-methylphenyl)methyl]oxolan-3-yl]methanamine
CID 62719007
1-[4-[(4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine
CID 62906604

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-dimethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-[(2,5-dimethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine (CID 55131213) is 1-[4-[(2,5-dimethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[(2,5-dimethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[(2,5-dimethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine is CNCC1(Cc2cc(C)ccc2C)CCOCC1.
What is the InChIKey of 1-[4-[(2,5-dimethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine?
The InChIKey is KYAIHWAUTKBWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-13-4-5-14(2)15(10-13)11-16(12-17-3)6-8-18-9-7-16/h4-5,10,17H,6-9,11-12H2,1-3H3.
What are the key properties of 1-[4-[(2,5-dimethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine?
1-[4-[(2,5-dimethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine has a molecular weight of 247.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-dimethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine is sourced from PubChem (CID 55131213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).