2-chloro-4-[(1-propylpyrrol-3-yl)methylamino]benzonitrile

C15H16ClN3 — CID 66397556

IUPAC2-chloro-4-[(1-propylpyrrol-3-yl)methylamino]benzonitrile
SMILESCCCn1ccc(CNc2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C15H16ClN3/c1-2-6-19-7-5-12(11-19)10-18-14-4-3-13(9-17)15(16)8-14/h3-5,7-8,11,18H,2,6,10H2,1H3
InChIKeyZMNNVMHAIBYWIG-UHFFFAOYSA-N
MW273.77 g/mol
LogP4.04
Rot. Bonds5

About 2-chloro-4-[(1-propylpyrrol-3-yl)methylamino]benzonitrile

2-chloro-4-[(1-propylpyrrol-3-yl)methylamino]benzonitrile (PubChem CID 66397556) has the molecular formula C15H16ClN3 and a molecular weight of 273.77 g/mol. Its IUPAC name is 2-chloro-4-[(1-propylpyrrol-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(1-propylpyrrol-3-yl)methylamino]benzonitrile
PubChem CID66397556
Molecular FormulaC15H16ClN3
Molecular Weight273.77 g/mol
Exact Mass273.10
IUPAC Name2-chloro-4-[(1-propylpyrrol-3-yl)methylamino]benzonitrile
SMILESCCCn1ccc(CNc2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C15H16ClN3/c1-2-6-19-7-5-12(11-19)10-18-14-4-3-13(9-17)15(16)8-14/h3-5,7-8,11,18H,2,6,10H2,1H3
InChIKeyZMNNVMHAIBYWIG-UHFFFAOYSA-N
XLogP4.04
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.77
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66397516
3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66414383
3,5-dichloro-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66399850
2-chloro-4-[(1-methylpyrazol-3-yl)methylamino]benzonitrile
CID 82865972
5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
CID 66416360
2,4,6-trichloro-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66399461
4-propyl-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66399039
2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816229
2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 43347931
1-methyl-N-[(1-propylpyrrol-3-yl)methyl]pyrazol-4-amine
CID 66398631
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
3-bromo-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66416185

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1-propylpyrrol-3-yl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[(1-propylpyrrol-3-yl)methylamino]benzonitrile (CID 66397556) is 2-chloro-4-[(1-propylpyrrol-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(1-propylpyrrol-3-yl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(1-propylpyrrol-3-yl)methylamino]benzonitrile is CCCn1ccc(CNc2ccc(C#N)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-[(1-propylpyrrol-3-yl)methylamino]benzonitrile?
The InChIKey is ZMNNVMHAIBYWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3/c1-2-6-19-7-5-12(11-19)10-18-14-4-3-13(9-17)15(16)8-14/h3-5,7-8,11,18H,2,6,10H2,1H3.
What are the key properties of 2-chloro-4-[(1-propylpyrrol-3-yl)methylamino]benzonitrile?
2-chloro-4-[(1-propylpyrrol-3-yl)methylamino]benzonitrile has a molecular weight of 273.77 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1-propylpyrrol-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 66397556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).