1-[4-(aminomethyl)oxan-4-yl]-2-(2,6-dimethylphenyl)ethanone

C16H23NO2 — CID 116603088

IUPAC1-[4-(aminomethyl)oxan-4-yl]-2-(2,6-dimethylphenyl)ethanone
SMILESCc1cccc(C)c1CC(=O)C1(CN)CCOCC1
InChIInChI=1S/C16H23NO2/c1-12-4-3-5-13(2)14(12)10-15(18)16(11-17)6-8-19-9-7-16/h3-5H,6-11,17H2,1-2H3
InChIKeySAFTVMFRBGEJKI-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.17
Rot. Bonds4

About 1-[4-(aminomethyl)oxan-4-yl]-2-(2,6-dimethylphenyl)ethanone

1-[4-(aminomethyl)oxan-4-yl]-2-(2,6-dimethylphenyl)ethanone (PubChem CID 116603088) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 1-[4-(aminomethyl)oxan-4-yl]-2-(2,6-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(aminomethyl)oxan-4-yl]-2-(2,6-dimethylphenyl)ethanone
PubChem CID116603088
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name1-[4-(aminomethyl)oxan-4-yl]-2-(2,6-dimethylphenyl)ethanone
SMILESCc1cccc(C)c1CC(=O)C1(CN)CCOCC1
InChIInChI=1S/C16H23NO2/c1-12-4-3-5-13(2)14(12)10-15(18)16(11-17)6-8-19-9-7-16/h3-5H,6-11,17H2,1-2H3
InChIKeySAFTVMFRBGEJKI-UHFFFAOYSA-N
XLogP2.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide
CID 115439713
4-(aminomethyl)-N-[(2-methylphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120919233
1-[4-(aminomethyl)oxan-4-yl]-2-pyridin-3-ylethanone
CID 116603133
4-(aminomethyl)-N-[1-(2-methylphenyl)propan-2-yl]oxane-4-carboxamide
CID 115439164
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-6-methylbenzoic acid
CID 115439600
1-[4-(aminomethyl)oxan-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 116603189
4-(aminomethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyloxane-4-carboxamide
CID 120918602
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride
CID 120929572
4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride
CID 120925815
[4-(aminomethyl)oxan-4-yl]-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 115439469
1-[1-(aminomethyl)cycloheptyl]-2-(2,6-difluorophenyl)ethanone
CID 114935488
1-[1-(aminomethyl)cyclohexyl]-3-(2,6-dimethylphenyl)propan-2-one
CID 116614360

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)oxan-4-yl]-2-(2,6-dimethylphenyl)ethanone?
The IUPAC name of 1-[4-(aminomethyl)oxan-4-yl]-2-(2,6-dimethylphenyl)ethanone (CID 116603088) is 1-[4-(aminomethyl)oxan-4-yl]-2-(2,6-dimethylphenyl)ethanone.
What is the SMILES notation for 1-[4-(aminomethyl)oxan-4-yl]-2-(2,6-dimethylphenyl)ethanone?
The canonical SMILES for 1-[4-(aminomethyl)oxan-4-yl]-2-(2,6-dimethylphenyl)ethanone is Cc1cccc(C)c1CC(=O)C1(CN)CCOCC1.
What is the InChIKey of 1-[4-(aminomethyl)oxan-4-yl]-2-(2,6-dimethylphenyl)ethanone?
The InChIKey is SAFTVMFRBGEJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-4-3-5-13(2)14(12)10-15(18)16(11-17)6-8-19-9-7-16/h3-5H,6-11,17H2,1-2H3.
What are the key properties of 1-[4-(aminomethyl)oxan-4-yl]-2-(2,6-dimethylphenyl)ethanone?
1-[4-(aminomethyl)oxan-4-yl]-2-(2,6-dimethylphenyl)ethanone has a molecular weight of 261.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)oxan-4-yl]-2-(2,6-dimethylphenyl)ethanone is sourced from PubChem (CID 116603088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).