[3-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonitrile;methane;[3-(methylaminomethyl)phenyl]methanamine;3-(methyliminomethyl)benzonitrile;N-methyl-1-[3-(methylaminomethyl)phenyl]methanamine;N-methyl-1-[3-(methyliminomethyl)phenyl]methanimine

C55H70N12 — CID 158511257

IUPAC[3-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonitrile;methane;[3-(methylaminomethyl)phenyl]methanamine;3-(methyliminomethyl)benzonitrile;N-methyl-1-[3-(methylaminomethyl)phenyl]methanamine;N-methyl-1-[3-(methyliminomethyl)phenyl]methanimine
SMILESC.C/N=C/c1cccc(/C=N/C)c1.C/N=C/c1cccc(C#N)c1.CNCc1cccc(CN)c1.CNCc1cccc(CNC)c1.N#Cc1cccc(C#N)c1.NCc1cccc(CN)c1
InChIInChI=1S/C10H16N2.C10H12N2.C9H14N2.C9H8N2.C8H12N2.C8H4N2.CH4/c2*1-11-7-9-4-3-5-10(6-9)8-12-2;2*1-11-7-9-4-2-3-8(5-9)6-10;2*9-5-7-2-1-3-8(4-7)6-10;/h3-6,11-12H,7-8H2,1-2H3;3-8H,1-2H3;2-5,11H,6-7,10H2,1H3;2-5,7H,1H3;1-4H,5-6,9-10H2;1-4H;1H4/b;11-7+,12-8+;;11-7+;;;
InChIKeyHLBVMHIXFOBNTE-HNRUHMQESA-N
MW899.25 g/mol
LogP8.05
Rot. Bonds12

About [3-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonitrile;methane;[3-(methylaminomethyl)phenyl]methanamine;3-(methyliminomethyl)benzonitrile;N-methyl-1-[3-(methylaminomethyl)phenyl]methanamine;N-methyl-1-[3-(methyliminomethyl)phenyl]methanimine

[3-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonitrile;methane;[3-(methylaminomethyl)phenyl]methanamine;3-(methyliminomethyl)benzonitrile;N-methyl-1-[3-(methylaminomethyl)phenyl]methanamine;N-methyl-1-[3-(methyliminomethyl)phenyl]methanimine (PubChem CID 158511257) has the molecular formula C55H70N12 and a molecular weight of 899.25 g/mol. Its IUPAC name is [3-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonitrile;methane;[3-(methylaminomethyl)phenyl]methanamine;3-(methyliminomethyl)benzonitrile;N-methyl-1-[3-(methylaminomethyl)phenyl]methanamine;N-methyl-1-[3-(methyliminomethyl)phenyl]methanimine.

Molecular Properties

Compound Name[3-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonitrile;methane;[3-(methylaminomethyl)phenyl]methanamine;3-(methyliminomethyl)benzonitrile;N-methyl-1-[3-(methylaminomethyl)phenyl]methanamine;N-methyl-1-[3-(methyliminomethyl)phenyl]methanimine
PubChem CID158511257
Molecular FormulaC55H70N12
Molecular Weight899.25 g/mol
Exact Mass898.58
IUPAC Name[3-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonitrile;methane;[3-(methylaminomethyl)phenyl]methanamine;3-(methyliminomethyl)benzonitrile;N-methyl-1-[3-(methylaminomethyl)phenyl]methanamine;N-methyl-1-[3-(methyliminomethyl)phenyl]methanimine
SMILESC.C/N=C/c1cccc(/C=N/C)c1.C/N=C/c1cccc(C#N)c1.CNCc1cccc(CN)c1.CNCc1cccc(CNC)c1.N#Cc1cccc(C#N)c1.NCc1cccc(CN)c1
InChIInChI=1S/C10H16N2.C10H12N2.C9H14N2.C9H8N2.C8H12N2.C8H4N2.CH4/c2*1-11-7-9-4-3-5-10(6-9)8-12-2;2*1-11-7-9-4-2-3-8(5-9)6-10;2*9-5-7-2-1-3-8(4-7)6-10;/h3-6,11-12H,7-8H2,1-2H3;3-8H,1-2H3;2-5,11H,6-7,10H2,1H3;2-5,7H,1H3;1-4H,5-6,9-10H2;1-4H;1H4/b;11-7+,12-8+;;11-7+;;;
InChIKeyHLBVMHIXFOBNTE-HNRUHMQESA-N
XLogP8.05
TPSA222.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500899.25
LogP ≤ 58.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [3-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonitrile;methane;[3-(methylaminomethyl)phenyl]methanamine;3-(methyliminomethyl)benzonitrile;N-methyl-1-[3-(methylaminomethyl)phenyl]methanamine;N-methyl-1-[3-(methyliminomethyl)phenyl]methanimine with MolForge

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Related Compounds

3-[3-(aminomethyl)anilino]benzonitrile
CID 117027344
[3-[3-(methylaminomethyl)phenyl]phenyl]methanamine
CID 58788121
[(E)-(3-cyanophenyl)methylideneamino]thiourea
CID 57461900
3-[amino(dideuterio)methyl]benzonitrile
CID 175940436
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea
CID 43602485
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
[3-(aminomethyl)phenyl]methanamine;thiocyanic acid
CID 175054435
3-(methylaminomethyl)benzaldehyde
CID 20724862
N-methyl-1-[3-[(methylideneamino)methyl]phenyl]methanamine
CID 142068728
N-[(3-cyanophenyl)methyl]-4-(methylamino)butanamide
CID 54936460
3-[4-(aminomethyl)-2-fluoroanilino]benzonitrile
CID 82292940

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonitrile;methane;[3-(methylaminomethyl)phenyl]methanamine;3-(methyliminomethyl)benzonitrile;N-methyl-1-[3-(methylaminomethyl)phenyl]methanamine;N-methyl-1-[3-(methyliminomethyl)phenyl]methanimine?
The IUPAC name of [3-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonitrile;methane;[3-(methylaminomethyl)phenyl]methanamine;3-(methyliminomethyl)benzonitrile;N-methyl-1-[3-(methylaminomethyl)phenyl]methanamine;N-methyl-1-[3-(methyliminomethyl)phenyl]methanimine (CID 158511257) is [3-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonitrile;methane;[3-(methylaminomethyl)phenyl]methanamine;3-(methyliminomethyl)benzonitrile;N-methyl-1-[3-(methylaminomethyl)phenyl]methanamine;N-methyl-1-[3-(methyliminomethyl)phenyl]methanimine.
What is the SMILES notation for [3-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonitrile;methane;[3-(methylaminomethyl)phenyl]methanamine;3-(methyliminomethyl)benzonitrile;N-methyl-1-[3-(methylaminomethyl)phenyl]methanamine;N-methyl-1-[3-(methyliminomethyl)phenyl]methanimine?
The canonical SMILES for [3-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonitrile;methane;[3-(methylaminomethyl)phenyl]methanamine;3-(methyliminomethyl)benzonitrile;N-methyl-1-[3-(methylaminomethyl)phenyl]methanamine;N-methyl-1-[3-(methyliminomethyl)phenyl]methanimine is C.C/N=C/c1cccc(/C=N/C)c1.C/N=C/c1cccc(C#N)c1.CNCc1cccc(CN)c1.CNCc1cccc(CNC)c1.N#Cc1cccc(C#N)c1.NCc1cccc(CN)c1.
What is the InChIKey of [3-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonitrile;methane;[3-(methylaminomethyl)phenyl]methanamine;3-(methyliminomethyl)benzonitrile;N-methyl-1-[3-(methylaminomethyl)phenyl]methanamine;N-methyl-1-[3-(methyliminomethyl)phenyl]methanimine?
The InChIKey is HLBVMHIXFOBNTE-HNRUHMQESA-N. The full InChI is InChI=1S/C10H16N2.C10H12N2.C9H14N2.C9H8N2.C8H12N2.C8H4N2.CH4/c2*1-11-7-9-4-3-5-10(6-9)8-12-2;2*1-11-7-9-4-2-3-8(5-9)6-10;2*9-5-7-2-1-3-8(4-7)6-10;/h3-6,11-12H,7-8H2,1-2H3;3-8H,1-2H3;2-5,11H,6-7,10H2,1H3;2-5,7H,1H3;1-4H,5-6,9-10H2;1-4H;1H4/b;11-7+,12-8+;;11-7+;;;.
What are the key properties of [3-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonitrile;methane;[3-(methylaminomethyl)phenyl]methanamine;3-(methyliminomethyl)benzonitrile;N-methyl-1-[3-(methylaminomethyl)phenyl]methanamine;N-methyl-1-[3-(methyliminomethyl)phenyl]methanimine?
[3-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonitrile;methane;[3-(methylaminomethyl)phenyl]methanamine;3-(methyliminomethyl)benzonitrile;N-methyl-1-[3-(methylaminomethyl)phenyl]methanamine;N-methyl-1-[3-(methyliminomethyl)phenyl]methanimine has a molecular weight of 899.25 g/mol, XLogP of 8.05, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)phenyl]methanamine;benzene-1,3-dicarbonitrile;methane;[3-(methylaminomethyl)phenyl]methanamine;3-(methyliminomethyl)benzonitrile;N-methyl-1-[3-(methylaminomethyl)phenyl]methanamine;N-methyl-1-[3-(methyliminomethyl)phenyl]methanimine is sourced from PubChem (CID 158511257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).