4-(1H-pyrrol-3-ylmethylamino)benzonitrile

C12H11N3 — CID 66407609

IUPAC4-(1H-pyrrol-3-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2cc[nH]c2)cc1
InChIInChI=1S/C12H11N3/c13-7-10-1-3-12(4-2-10)15-9-11-5-6-14-8-11/h1-6,8,14-15H,9H2
InChIKeyIBCIRHHSBRLSHY-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.50
Rot. Bonds3

About 4-(1H-pyrrol-3-ylmethylamino)benzonitrile

4-(1H-pyrrol-3-ylmethylamino)benzonitrile (PubChem CID 66407609) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-(1H-pyrrol-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-(1H-pyrrol-3-ylmethylamino)benzonitrile
PubChem CID66407609
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name4-(1H-pyrrol-3-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2cc[nH]c2)cc1
InChIInChI=1S/C12H11N3/c13-7-10-1-3-12(4-2-10)15-9-11-5-6-14-8-11/h1-6,8,14-15H,9H2
InChIKeyIBCIRHHSBRLSHY-UHFFFAOYSA-N
XLogP2.50
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-fluorophenyl)methylamino]benzonitrile
CID 22353725
1-(4-cyanophenyl)-N-(1H-pyrrol-3-ylmethyl)methanesulfonamide
CID 106384997
4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409169
2-(4-cyanophenoxy)-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 106384989
4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 66407199
4-[(4-hydroxyanilino)methyl]benzonitrile
CID 43742708
4-(anilinomethyl)benzonitrile
CID 11148468
3,4-difluoro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410010
3-[(1H-pyrrol-3-ylmethylamino)methyl]benzonitrile
CID 66408745
2-methyl-N-[4-(1H-pyrrol-3-ylmethylamino)phenyl]propanamide
CID 66408507
4-[(3-iodophenyl)methylamino]benzonitrile
CID 114282750
4-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]benzonitrile
CID 60965226

Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrrol-3-ylmethylamino)benzonitrile?
The IUPAC name of 4-(1H-pyrrol-3-ylmethylamino)benzonitrile (CID 66407609) is 4-(1H-pyrrol-3-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-(1H-pyrrol-3-ylmethylamino)benzonitrile?
The canonical SMILES for 4-(1H-pyrrol-3-ylmethylamino)benzonitrile is N#Cc1ccc(NCc2cc[nH]c2)cc1.
What is the InChIKey of 4-(1H-pyrrol-3-ylmethylamino)benzonitrile?
The InChIKey is IBCIRHHSBRLSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c13-7-10-1-3-12(4-2-10)15-9-11-5-6-14-8-11/h1-6,8,14-15H,9H2.
What are the key properties of 4-(1H-pyrrol-3-ylmethylamino)benzonitrile?
4-(1H-pyrrol-3-ylmethylamino)benzonitrile has a molecular weight of 197.24 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrrol-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 66407609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).