2-chloro-4-(oxan-3-ylmethylamino)benzonitrile

C13H15ClN2O — CID 62945030

IUPAC2-chloro-4-(oxan-3-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCC2CCCOC2)cc1Cl
InChIInChI=1S/C13H15ClN2O/c14-13-6-12(4-3-11(13)7-15)16-8-10-2-1-5-17-9-10/h3-4,6,10,16H,1-2,5,8-9H2
InChIKeyBDYBGBSVJJJNLC-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.05
Rot. Bonds3

About 2-chloro-4-(oxan-3-ylmethylamino)benzonitrile

2-chloro-4-(oxan-3-ylmethylamino)benzonitrile (PubChem CID 62945030) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-chloro-4-(oxan-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(oxan-3-ylmethylamino)benzonitrile
PubChem CID62945030
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-chloro-4-(oxan-3-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCC2CCCOC2)cc1Cl
InChIInChI=1S/C13H15ClN2O/c14-13-6-12(4-3-11(13)7-15)16-8-10-2-1-5-17-9-10/h3-4,6,10,16H,1-2,5,8-9H2
InChIKeyBDYBGBSVJJJNLC-UHFFFAOYSA-N
XLogP3.05
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-(oxan-3-ylmethylamino)benzonitrile
CID 63737537
2-chloro-5-(oxan-4-ylmethylamino)benzonitrile
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2-chloro-4-[[(1R,2S)-2-hydroxycyclopentyl]methylamino]benzonitrile
CID 95778487
2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile
CID 95778489
2-chloro-4-[(2-methyloxolan-3-yl)methylamino]benzonitrile
CID 114105793
2-chloro-N-methyl-5-(oxan-3-ylmethylamino)benzamide
CID 63740745
2,6-dichloro-N-(oxan-3-ylmethyl)aniline
CID 65469527
5-nitro-2-(oxan-3-ylmethylamino)benzonitrile
CID 47292423
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2-chlorobenzonitrile
CID 79071928
3-(oxolan-3-ylmethylamino)benzonitrile
CID 43194445
N-(oxan-3-ylmethyl)-9H-fluoren-2-amine
CID 63737689
4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline
CID 62910554

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(oxan-3-ylmethylamino)benzonitrile?
The IUPAC name of 2-chloro-4-(oxan-3-ylmethylamino)benzonitrile (CID 62945030) is 2-chloro-4-(oxan-3-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-chloro-4-(oxan-3-ylmethylamino)benzonitrile?
The canonical SMILES for 2-chloro-4-(oxan-3-ylmethylamino)benzonitrile is N#Cc1ccc(NCC2CCCOC2)cc1Cl.
What is the InChIKey of 2-chloro-4-(oxan-3-ylmethylamino)benzonitrile?
The InChIKey is BDYBGBSVJJJNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c14-13-6-12(4-3-11(13)7-15)16-8-10-2-1-5-17-9-10/h3-4,6,10,16H,1-2,5,8-9H2.
What are the key properties of 2-chloro-4-(oxan-3-ylmethylamino)benzonitrile?
2-chloro-4-(oxan-3-ylmethylamino)benzonitrile has a molecular weight of 250.73 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(oxan-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 62945030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).