3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile

C14H17ClN2O — CID 102664536

IUPAC3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNCC2CCOCC2)c(Cl)c1
InChIInChI=1S/C14H17ClN2O/c15-14-7-12(8-16)1-2-13(14)10-17-9-11-3-5-18-6-4-11/h1-2,7,11,17H,3-6,9-10H2
InChIKeyBIGBTJYYTUCFJH-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.73
Rot. Bonds4

About 3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile

3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile (PubChem CID 102664536) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile
PubChem CID102664536
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNCC2CCOCC2)c(Cl)c1
InChIInChI=1S/C14H17ClN2O/c15-14-7-12(8-16)1-2-13(14)10-17-9-11-3-5-18-6-4-11/h1-2,7,11,17H,3-6,9-10H2
InChIKeyBIGBTJYYTUCFJH-UHFFFAOYSA-N
XLogP2.73
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[[(3-hydroxycyclopentyl)methylamino]methyl]benzonitrile
CID 106129842
3-chloro-4-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]benzonitrile
CID 102664693
3-chloro-4-[[1-(oxan-4-yl)ethylamino]methyl]benzonitrile
CID 102676331
N-[(2-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 61040054
3-chloro-4-[[(2-chlorophenyl)methylamino]methyl]benzonitrile
CID 102663839
3-fluoro-4-[[(4-hydroxycyclohexyl)methylamino]methyl]benzonitrile
CID 106133058
3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile
CID 102669337
1-cyclopentyl-N-[(2,4-dichlorophenyl)methyl]methanamine
CID 43317354
3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile
CID 114093478
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile
CID 102664489
3-chloro-4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzonitrile
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3-chloro-4-(oxetan-3-yloxymethyl)benzonitrile
CID 102665988

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile (CID 102664536) is 3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile is N#Cc1ccc(CNCC2CCOCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile?
The InChIKey is BIGBTJYYTUCFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c15-14-7-12(8-16)1-2-13(14)10-17-9-11-3-5-18-6-4-11/h1-2,7,11,17H,3-6,9-10H2.
What are the key properties of 3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile?
3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile has a molecular weight of 264.76 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile is sourced from PubChem (CID 102664536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).