4-chloro-2-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile

C16H17ClN4 — CID 63256158

IUPAC4-chloro-2-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCCCNCc1cccnc1
InChIInChI=1S/C16H17ClN4/c17-15-5-4-14(10-18)16(9-15)21-8-2-7-20-12-13-3-1-6-19-11-13/h1,3-6,9,11,20-21H,2,7-8,12H2
InChIKeyRTEDRUVMCRJECC-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.20
Rot. Bonds7

About 4-chloro-2-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile

4-chloro-2-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile (PubChem CID 63256158) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-chloro-2-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
PubChem CID63256158
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name4-chloro-2-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCCCNCc1cccnc1
InChIInChI=1S/C16H17ClN4/c17-15-5-4-14(10-18)16(9-15)21-8-2-7-20-12-13-3-1-6-19-11-13/h1,3-6,9,11,20-21H,2,7-8,12H2
InChIKeyRTEDRUVMCRJECC-UHFFFAOYSA-N
XLogP3.20
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
CID 107280684
3-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
CID 82788356
2-bromo-6-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
CID 114884800
2-(benzylamino)-4-chlorobenzonitrile
CID 43681577
N-(pyridin-3-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 63255523
4-chloro-2-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile
CID 114084238
4-chloro-2-(decylamino)benzonitrile
CID 64919418
4-chloro-N-(pyridin-3-ylmethyl)butan-1-amine
CID 106844346
N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 4717640
4-chloro-2-(3-cyclopropylpropylamino)benzonitrile
CID 115637534
N-[(3,5-dichlorophenyl)methyl]-1-pyridin-3-ylmethanamine
CID 54803200
N'-(5-methylpyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propane-1,3-diamine
CID 63256061

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile (CID 63256158) is 4-chloro-2-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile is N#Cc1ccc(Cl)cc1NCCCNCc1cccnc1.
What is the InChIKey of 4-chloro-2-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile?
The InChIKey is RTEDRUVMCRJECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c17-15-5-4-14(10-18)16(9-15)21-8-2-7-20-12-13-3-1-6-19-11-13/h1,3-6,9,11,20-21H,2,7-8,12H2.
What are the key properties of 4-chloro-2-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile?
4-chloro-2-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile has a molecular weight of 300.79 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile is sourced from PubChem (CID 63256158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).