2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile

C15H11ClN2O2 — CID 43681464

IUPAC2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1NCc1cccc2c1OCO2
InChIInChI=1S/C15H11ClN2O2/c16-12-5-4-10(7-17)13(6-12)18-8-11-2-1-3-14-15(11)20-9-19-14/h1-6,18H,8-9H2
InChIKeyORIJUQGHDHSUAX-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.55
Rot. Bonds3

About 2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile

2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile (PubChem CID 43681464) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile
PubChem CID43681464
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC Name2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1NCc1cccc2c1OCO2
InChIInChI=1S/C15H11ClN2O2/c16-12-5-4-10(7-17)13(6-12)18-8-11-2-1-3-14-15(11)20-9-19-14/h1-6,18H,8-9H2
InChIKeyORIJUQGHDHSUAX-UHFFFAOYSA-N
XLogP3.55
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-4-ylmethylamino)-4-methylbenzonitrile
CID 62307446
2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile
CID 82708415
4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 43681545
4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
CID 61319496
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
CID 43583479
2-(benzylamino)-4-chlorobenzonitrile
CID 43681577
2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid
CID 103252963
4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile
CID 43681526
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline
CID 65467779
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline
CID 107631640
4-chloro-2-[(2-propan-2-yloxyphenyl)methylamino]benzonitrile
CID 43780520
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
CID 82693282

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile?
The IUPAC name of 2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile (CID 43681464) is 2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1NCc1cccc2c1OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile?
The InChIKey is ORIJUQGHDHSUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2/c16-12-5-4-10(7-17)13(6-12)18-8-11-2-1-3-14-15(11)20-9-19-14/h1-6,18H,8-9H2.
What are the key properties of 2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile?
2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile has a molecular weight of 286.72 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile is sourced from PubChem (CID 43681464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).