4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]-3-methylbenzonitrile

C18H21N3 — CID 114484253

IUPAC4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN(C)C(C)c1cccc(N)c1
InChIInChI=1S/C18H21N3/c1-13-9-15(11-19)7-8-17(13)12-21(3)14(2)16-5-4-6-18(20)10-16/h4-10,14H,12,20H2,1-3H3
InChIKeyISSXEVYOTFZESV-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.64
Rot. Bonds4

About 4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]-3-methylbenzonitrile

4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]-3-methylbenzonitrile (PubChem CID 114484253) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]-3-methylbenzonitrile
PubChem CID114484253
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN(C)C(C)c1cccc(N)c1
InChIInChI=1S/C18H21N3/c1-13-9-15(11-19)7-8-17(13)12-21(3)14(2)16-5-4-6-18(20)10-16/h4-10,14H,12,20H2,1-3H3
InChIKeyISSXEVYOTFZESV-UHFFFAOYSA-N
XLogP3.64
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 114480950
4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481303
4-[1-(3-aminophenyl)ethyl-methylamino]benzonitrile
CID 60869632
3-[1-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]aniline
CID 61426613
4-[[2-hydroxypropyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481157
3-[1-[(3-chloro-2-fluorophenyl)methyl-methylamino]ethyl]aniline
CID 102856240
3-[1-[(2-chloro-3-fluorophenyl)methyl-methylamino]ethyl]aniline
CID 115983058
3-[1-[(2,6-difluorophenyl)methyl-methylamino]ethyl]aniline
CID 114930497
4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114484816
3-[1-[methyl(2-methylbutyl)amino]ethyl]aniline
CID 61262568
3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460263
3-[1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]aniline
CID 112640978

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]-3-methylbenzonitrile (CID 114484253) is 4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CN(C)C(C)c1cccc(N)c1.
What is the InChIKey of 4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]-3-methylbenzonitrile?
The InChIKey is ISSXEVYOTFZESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-13-9-15(11-19)7-8-17(13)12-21(3)14(2)16-5-4-6-18(20)10-16/h4-10,14H,12,20H2,1-3H3.
What are the key properties of 4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]-3-methylbenzonitrile?
4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]-3-methylbenzonitrile has a molecular weight of 279.39 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114484253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).