3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]benzonitrile

C11H11ClN2 — CID 107899724

IUPAC3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNC/C=C/Cl)c1
InChIInChI=1S/C11H11ClN2/c12-5-2-6-14-9-11-4-1-3-10(7-11)8-13/h1-5,7,14H,6,9H2/b5-2+
InChIKeyQCTWTIVDBKSBEV-GORDUTHDSA-N
MW206.68 g/mol
LogP2.40
Rot. Bonds4

About 3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]benzonitrile

3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]benzonitrile (PubChem CID 107899724) has the molecular formula C11H11ClN2 and a molecular weight of 206.68 g/mol. Its IUPAC name is 3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]benzonitrile
PubChem CID107899724
Molecular FormulaC11H11ClN2
Molecular Weight206.68 g/mol
Exact Mass206.06
IUPAC Name3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNC/C=C/Cl)c1
InChIInChI=1S/C11H11ClN2/c12-5-2-6-14-9-11-4-1-3-10(7-11)8-13/h1-5,7,14H,6,9H2/b5-2+
InChIKeyQCTWTIVDBKSBEV-GORDUTHDSA-N
XLogP2.40
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.68
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile
CID 55110281
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
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CID 28670946
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
3-[(1H-pyrrol-3-ylmethylamino)methyl]benzonitrile
CID 66408745
3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 112554070
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462
4-[[(3-cyanophenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 63883271
3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile
CID 60756328
3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60751688

Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]benzonitrile (CID 107899724) is 3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]benzonitrile is N#Cc1cccc(CNC/C=C/Cl)c1.
What is the InChIKey of 3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]benzonitrile?
The InChIKey is QCTWTIVDBKSBEV-GORDUTHDSA-N. The full InChI is InChI=1S/C11H11ClN2/c12-5-2-6-14-9-11-4-1-3-10(7-11)8-13/h1-5,7,14H,6,9H2/b5-2+.
What are the key properties of 3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]benzonitrile?
3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]benzonitrile has a molecular weight of 206.68 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]benzonitrile is sourced from PubChem (CID 107899724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).