3-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile

C15H20N2O — CID 115248057

IUPAC3-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile
SMILESCc1ccc(CN(C)CC2(C#N)COC2)cc1C
InChIInChI=1S/C15H20N2O/c1-12-4-5-14(6-13(12)2)7-17(3)9-15(8-16)10-18-11-15/h4-6H,7,9-11H2,1-3H3
InChIKeyRRHFVJJNQKTXMJ-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.28
Rot. Bonds4

About 3-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile

3-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile (PubChem CID 115248057) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile
PubChem CID115248057
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile
SMILESCc1ccc(CN(C)CC2(C#N)COC2)cc1C
InChIInChI=1S/C15H20N2O/c1-12-4-5-14(6-13(12)2)7-17(3)9-15(8-16)10-18-11-15/h4-6H,7,9-11H2,1-3H3
InChIKeyRRHFVJJNQKTXMJ-UHFFFAOYSA-N
XLogP2.28
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(4-chlorophenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile
CID 115248060
3-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]oxetane-3-carbonitrile
CID 115248197
4-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxan-4-ol
CID 114952780
[1-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]cyclopropyl]methanol
CID 115243516
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-1-(4-methoxy-3-methylphenyl)-N-methylmethanamine
CID 115249490
3-[(N,4-dimethylanilino)methyl]oxetane-3-carbonitrile
CID 115247842
1-[[(4-ethylphenyl)methyl-methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245332
3-[[2-(3-methoxyphenyl)ethyl-methylamino]methyl]oxetane-3-carbonitrile
CID 115248223
1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80601404
1-[[(1,2-dimethylbenzimidazol-5-yl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242408
3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247961
3-cyano-N-[(3,4-dimethylphenyl)methyl]oxetane-3-carboxamide
CID 115184692

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile (CID 115248057) is 3-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile is Cc1ccc(CN(C)CC2(C#N)COC2)cc1C.
What is the InChIKey of 3-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile?
The InChIKey is RRHFVJJNQKTXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12-4-5-14(6-13(12)2)7-17(3)9-15(8-16)10-18-11-15/h4-6H,7,9-11H2,1-3H3.
What are the key properties of 3-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile?
3-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115248057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).