2-chloro-4-[(2-morpholin-4-ylphenyl)methylamino]benzonitrile

C18H18ClN3O — CID 133299332

IUPAC2-chloro-4-[(2-morpholin-4-ylphenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccccc2N2CCOCC2)cc1Cl
InChIInChI=1S/C18H18ClN3O/c19-17-11-16(6-5-14(17)12-20)21-13-15-3-1-2-4-18(15)22-7-9-23-10-8-22/h1-6,11,21H,7-10,13H2
InChIKeyKBCAFIDWHYBTHM-UHFFFAOYSA-N
MW327.82 g/mol
LogP3.66
Rot. Bonds4

About 2-chloro-4-[(2-morpholin-4-ylphenyl)methylamino]benzonitrile

2-chloro-4-[(2-morpholin-4-ylphenyl)methylamino]benzonitrile (PubChem CID 133299332) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is 2-chloro-4-[(2-morpholin-4-ylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-morpholin-4-ylphenyl)methylamino]benzonitrile
PubChem CID133299332
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name2-chloro-4-[(2-morpholin-4-ylphenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccccc2N2CCOCC2)cc1Cl
InChIInChI=1S/C18H18ClN3O/c19-17-11-16(6-5-14(17)12-20)21-13-15-3-1-2-4-18(15)22-7-9-23-10-8-22/h1-6,11,21H,7-10,13H2
InChIKeyKBCAFIDWHYBTHM-UHFFFAOYSA-N
XLogP3.66
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(2-chlorophenyl)methyl]-4-morpholin-4-ylaniline
CID 18778325
2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
CID 43168403
2-chloro-4-[(3-chloro-2-fluorophenyl)methylamino]benzonitrile
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4-chloro-6-[(2-morpholin-4-ylphenyl)methylamino]-2H-phthalazin-1-one
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2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]benzonitrile
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2-chloro-4-[(2-nitrophenyl)methylamino]benzonitrile
CID 43347941
2-morpholin-4-ylbenzonitrile
CID 2737012
6-[(2-morpholin-4-ylphenyl)methylamino]pyridine-3-carbonitrile
CID 56821492
2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzonitrile
CID 43347932
2,4-dichloro-3-methyl-6-[(2-morpholin-4-ylphenyl)methylamino]phenol
CID 87654793
5-[(3-chloro-2-hydroxypropyl)amino]-2-morpholin-4-ylbenzonitrile
CID 168637689
5,6-dimethyl-3-[(2-morpholin-4-ylphenyl)methylamino]pyridazine-4-carbonitrile
CID 56821491

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-morpholin-4-ylphenyl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-morpholin-4-ylphenyl)methylamino]benzonitrile (CID 133299332) is 2-chloro-4-[(2-morpholin-4-ylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-morpholin-4-ylphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-morpholin-4-ylphenyl)methylamino]benzonitrile is N#Cc1ccc(NCc2ccccc2N2CCOCC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(2-morpholin-4-ylphenyl)methylamino]benzonitrile?
The InChIKey is KBCAFIDWHYBTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c19-17-11-16(6-5-14(17)12-20)21-13-15-3-1-2-4-18(15)22-7-9-23-10-8-22/h1-6,11,21H,7-10,13H2.
What are the key properties of 2-chloro-4-[(2-morpholin-4-ylphenyl)methylamino]benzonitrile?
2-chloro-4-[(2-morpholin-4-ylphenyl)methylamino]benzonitrile has a molecular weight of 327.82 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-morpholin-4-ylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 133299332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).