3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile

C18H21N3 — CID 43460263

IUPAC3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
SMILESCC(C)N(Cc1cccc(N)c1)Cc1cccc(C#N)c1
InChIInChI=1S/C18H21N3/c1-14(2)21(13-17-7-4-8-18(20)10-17)12-16-6-3-5-15(9-16)11-19/h3-10,14H,12-13,20H2,1-2H3
InChIKeyUZVFVPQANCGSKF-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.55
Rot. Bonds5

About 3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile

3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile (PubChem CID 43460263) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
PubChem CID43460263
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
SMILESCC(C)N(Cc1cccc(N)c1)Cc1cccc(C#N)c1
InChIInChI=1S/C18H21N3/c1-14(2)21(13-17-7-4-8-18(20)10-17)12-16-6-3-5-15(9-16)11-19/h3-10,14H,12-13,20H2,1-2H3
InChIKeyUZVFVPQANCGSKF-UHFFFAOYSA-N
XLogP3.55
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460439
3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
CID 55010940
4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile
CID 43457946
3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460270
3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile
CID 43274509
4-[(3-aminophenyl)methyl-propan-2-ylamino]-3-fluorobenzonitrile
CID 60874759
3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]aniline
CID 43384051
3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile
CID 79715783
N'-[(3-aminophenyl)methyl]-N,N-dimethyl-N'-propan-2-ylethane-1,2-diamine
CID 43460249
5-[(3-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile
CID 65255927
3-[[3-fluoropropyl(propan-2-yl)amino]methyl]aniline
CID 81105778
3-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline
CID 102881505

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile (CID 43460263) is 3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile is CC(C)N(Cc1cccc(N)c1)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile?
The InChIKey is UZVFVPQANCGSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-14(2)21(13-17-7-4-8-18(20)10-17)12-16-6-3-5-15(9-16)11-19/h3-10,14H,12-13,20H2,1-2H3.
What are the key properties of 3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile?
3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile has a molecular weight of 279.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile is sourced from PubChem (CID 43460263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).