2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile

C18H21N3 — CID 43459753

IUPAC2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile
SMILESCCCN(Cc1cccc(N)c1)Cc1ccccc1C#N
InChIInChI=1S/C18H21N3/c1-2-10-21(13-15-6-5-9-18(20)11-15)14-17-8-4-3-7-16(17)12-19/h3-9,11H,2,10,13-14,20H2,1H3
InChIKeyMXRSHMOJXCBHAJ-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.55
Rot. Bonds6

About 2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile

2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile (PubChem CID 43459753) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile
PubChem CID43459753
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile
SMILESCCCN(Cc1cccc(N)c1)Cc1ccccc1C#N
InChIInChI=1S/C18H21N3/c1-2-10-21(13-15-6-5-9-18(20)11-15)14-17-8-4-3-7-16(17)12-19/h3-9,11H,2,10,13-14,20H2,1H3
InChIKeyMXRSHMOJXCBHAJ-UHFFFAOYSA-N
XLogP3.55
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.55
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

2-[[2-(dimethylamino)ethyl-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile;ethane
CID 143170148
2-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
CID 51110440
3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline
CID 43459758
3-[[(4-fluorophenyl)methyl-propylamino]methyl]aniline
CID 43459720
4-[(3-aminophenyl)methyl-propylamino]-2-bromobenzonitrile
CID 107281139
3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline
CID 43459778
3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile
CID 107118550
2-[[bis[(2-cyanophenyl)methyl]amino]methyl]benzonitrile
CID 123672442
3-[(2-cyanophenyl)methyl-propylamino]propanoic acid
CID 82327915
4-[[benzyl(propyl)amino]methyl]-3-bromoaniline
CID 60792626
3-[[2-methylpentyl(propyl)amino]methyl]aniline
CID 62265016
3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline
CID 55041381

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile?
The IUPAC name of 2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile (CID 43459753) is 2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile.
What is the SMILES notation for 2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile?
The canonical SMILES for 2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile is CCCN(Cc1cccc(N)c1)Cc1ccccc1C#N.
What is the InChIKey of 2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile?
The InChIKey is MXRSHMOJXCBHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-2-10-21(13-15-6-5-9-18(20)11-15)14-17-8-4-3-7-16(17)12-19/h3-9,11H,2,10,13-14,20H2,1H3.
What are the key properties of 2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile?
2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile has a molecular weight of 279.39 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile is sourced from PubChem (CID 43459753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).