4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile

C16H17N3 — CID 43457946

IUPAC4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile
SMILESCN(Cc1ccc(C#N)cc1)Cc1cccc(N)c1
InChIInChI=1S/C16H17N3/c1-19(12-15-3-2-4-16(18)9-15)11-14-7-5-13(10-17)6-8-14/h2-9H,11-12,18H2,1H3
InChIKeyCROKDLIZNYCQIG-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.77
Rot. Bonds4

About 4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile

4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile (PubChem CID 43457946) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile
PubChem CID43457946
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile
SMILESCN(Cc1ccc(C#N)cc1)Cc1cccc(N)c1
InChIInChI=1S/C16H17N3/c1-19(12-15-3-2-4-16(18)9-15)11-14-7-5-13(10-17)6-8-14/h2-9H,11-12,18H2,1H3
InChIKeyCROKDLIZNYCQIG-UHFFFAOYSA-N
XLogP2.77
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460263
3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile
CID 65476778
3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]aniline
CID 43383732
4-[[ethyl(methyl)amino]methyl]benzonitrile
CID 43247494
3-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]aniline
CID 43457992
4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile
CID 55149643
4-[[benzyl(methyl)amino]methyl]benzene-1,2-diamine
CID 82183785
3-[[2,2-difluoroethyl(methyl)amino]methyl]aniline
CID 60923207
4-[(3-aminophenyl)methyl-propan-2-ylamino]-3-fluorobenzonitrile
CID 60874759
3-[[(3-aminophenyl)methyl-methylamino]methyl]benzamide
CID 43457958
3-[[methyl(prop-2-enyl)amino]methyl]aniline
CID 140706213
3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile
CID 47053990

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile (CID 43457946) is 4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile is CN(Cc1ccc(C#N)cc1)Cc1cccc(N)c1.
What is the InChIKey of 4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile?
The InChIKey is CROKDLIZNYCQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-19(12-15-3-2-4-16(18)9-15)11-14-7-5-13(10-17)6-8-14/h2-9H,11-12,18H2,1H3.
What are the key properties of 4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile?
4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile has a molecular weight of 251.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 43457946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).