4-[4-(methylaminomethyl)phenyl]oxane-4-carbonitrile

C14H18N2O — CID 177016544

IUPAC4-[4-(methylaminomethyl)phenyl]oxane-4-carbonitrile
SMILESCNCc1ccc(C2(C#N)CCOCC2)cc1
InChIInChI=1S/C14H18N2O/c1-16-10-12-2-4-13(5-3-12)14(11-15)6-8-17-9-7-14/h2-5,16H,6-10H2,1H3
InChIKeyCNJISCXKIDYGTK-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.98
Rot. Bonds3

About 4-[4-(methylaminomethyl)phenyl]oxane-4-carbonitrile

4-[4-(methylaminomethyl)phenyl]oxane-4-carbonitrile (PubChem CID 177016544) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-[4-(methylaminomethyl)phenyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[4-(methylaminomethyl)phenyl]oxane-4-carbonitrile
PubChem CID177016544
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4-[4-(methylaminomethyl)phenyl]oxane-4-carbonitrile
SMILESCNCc1ccc(C2(C#N)CCOCC2)cc1
InChIInChI=1S/C14H18N2O/c1-16-10-12-2-4-13(5-3-12)14(11-15)6-8-17-9-7-14/h2-5,16H,6-10H2,1H3
InChIKeyCNJISCXKIDYGTK-UHFFFAOYSA-N
XLogP1.98
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenyl)acetonitrile;4-(4-methoxyphenyl)oxane-4-carbonitrile
CID 158147510
4-[4-[[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]methyl]phenyl]oxane-4-carbonitrile
CID 129228328
4-[4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile
CID 144883505
4-(3,4-dichlorophenyl)oxane-4-carbonitrile
CID 43164277
1-[4-(1-ethylcyclopropyl)phenyl]-N-methylmethanamine
CID 166794538
(3S)-3-(4-chlorophenyl)oxolane-3-carbonitrile
CID 97052382
(3S)-3-(4-bromophenyl)oxolane-3-carbonitrile
CID 124544632
4-(6-amino-3-pyridinyl)oxane-4-carbonitrile
CID 135319720
1-[4-(bromomethyl)phenyl]cyclopentane-1-carbonitrile
CID 54110303
4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]oxane-4-carbonitrile
CID 59837541
4-(3-iodophenyl)oxane-4-carbonitrile
CID 11771377
3-[3-[4-(4-cyanooxan-4-yl)phenyl]phenyl]propanoic acid
CID 166374802

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylaminomethyl)phenyl]oxane-4-carbonitrile?
The IUPAC name of 4-[4-(methylaminomethyl)phenyl]oxane-4-carbonitrile (CID 177016544) is 4-[4-(methylaminomethyl)phenyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[4-(methylaminomethyl)phenyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[4-(methylaminomethyl)phenyl]oxane-4-carbonitrile is CNCc1ccc(C2(C#N)CCOCC2)cc1.
What is the InChIKey of 4-[4-(methylaminomethyl)phenyl]oxane-4-carbonitrile?
The InChIKey is CNJISCXKIDYGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-16-10-12-2-4-13(5-3-12)14(11-15)6-8-17-9-7-14/h2-5,16H,6-10H2,1H3.
What are the key properties of 4-[4-(methylaminomethyl)phenyl]oxane-4-carbonitrile?
4-[4-(methylaminomethyl)phenyl]oxane-4-carbonitrile has a molecular weight of 230.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylaminomethyl)phenyl]oxane-4-carbonitrile is sourced from PubChem (CID 177016544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).