2-[[4-(hydroxymethyl)oxan-4-yl]amino]-4-methylbenzonitrile

C14H18N2O2 — CID 106299844

IUPAC2-[[4-(hydroxymethyl)oxan-4-yl]amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(NC2(CO)CCOCC2)c1
InChIInChI=1S/C14H18N2O2/c1-11-2-3-12(9-15)13(8-11)16-14(10-17)4-6-18-7-5-14/h2-3,8,16-17H,4-7,10H2,1H3
InChIKeyJMKAPFCLZLJYML-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.82
Rot. Bonds3

About 2-[[4-(hydroxymethyl)oxan-4-yl]amino]-4-methylbenzonitrile

2-[[4-(hydroxymethyl)oxan-4-yl]amino]-4-methylbenzonitrile (PubChem CID 106299844) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[[4-(hydroxymethyl)oxan-4-yl]amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[[4-(hydroxymethyl)oxan-4-yl]amino]-4-methylbenzonitrile
PubChem CID106299844
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-[[4-(hydroxymethyl)oxan-4-yl]amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(NC2(CO)CCOCC2)c1
InChIInChI=1S/C14H18N2O2/c1-11-2-3-12(9-15)13(8-11)16-14(10-17)4-6-18-7-5-14/h2-3,8,16-17H,4-7,10H2,1H3
InChIKeyJMKAPFCLZLJYML-UHFFFAOYSA-N
XLogP1.82
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-cyano-5-methylanilino)cyclopentyl]acetic acid
CID 64701166
2-amino-3-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile
CID 106296800
4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile
CID 63083467
3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile
CID 114170315
4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 114905281
4-chloro-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
CID 63083817
4-methyl-2-(oxan-4-ylamino)benzonitrile
CID 62309333
4-(5-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292193
2-amino-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzamide
CID 106296683
[4-(2-aminoanilino)oxan-4-yl]methanol
CID 106296850
2-(1-hydroxypropan-2-ylamino)-4-methylbenzonitrile
CID 55135953
[4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol
CID 106301126

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hydroxymethyl)oxan-4-yl]amino]-4-methylbenzonitrile?
The IUPAC name of 2-[[4-(hydroxymethyl)oxan-4-yl]amino]-4-methylbenzonitrile (CID 106299844) is 2-[[4-(hydroxymethyl)oxan-4-yl]amino]-4-methylbenzonitrile.
What is the SMILES notation for 2-[[4-(hydroxymethyl)oxan-4-yl]amino]-4-methylbenzonitrile?
The canonical SMILES for 2-[[4-(hydroxymethyl)oxan-4-yl]amino]-4-methylbenzonitrile is Cc1ccc(C#N)c(NC2(CO)CCOCC2)c1.
What is the InChIKey of 2-[[4-(hydroxymethyl)oxan-4-yl]amino]-4-methylbenzonitrile?
The InChIKey is JMKAPFCLZLJYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-11-2-3-12(9-15)13(8-11)16-14(10-17)4-6-18-7-5-14/h2-3,8,16-17H,4-7,10H2,1H3.
What are the key properties of 2-[[4-(hydroxymethyl)oxan-4-yl]amino]-4-methylbenzonitrile?
2-[[4-(hydroxymethyl)oxan-4-yl]amino]-4-methylbenzonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hydroxymethyl)oxan-4-yl]amino]-4-methylbenzonitrile is sourced from PubChem (CID 106299844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).