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

C12H17N3 — CID 63225440

IUPAC3-[(4-aminophenyl)methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)Cc1ccc(N)cc1
InChIInChI=1S/C12H17N3/c1-10(7-8-13)15(2)9-11-3-5-12(14)6-4-11/h3-6,10H,7,9,14H2,1-2H3
InChIKeyHXAJFYAXECGQNY-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.00
Rot. Bonds4

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

3-[(4-aminophenyl)methyl-methylamino]butanenitrile (PubChem CID 63225440) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(4-aminophenyl)methyl-methylamino]butanenitrile
PubChem CID63225440
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name3-[(4-aminophenyl)methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)Cc1ccc(N)cc1
InChIInChI=1S/C12H17N3/c1-10(7-8-13)15(2)9-11-3-5-12(14)6-4-11/h3-6,10H,7,9,14H2,1-2H3
InChIKeyHXAJFYAXECGQNY-UHFFFAOYSA-N
XLogP2.00
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(hydroxymethyl)phenyl]methyl-methylamino]butanenitrile
CID 112631310
3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]butanenitrile
CID 63225258
3-[(3,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 78969693
3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile
CID 63225451
1-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylmethanesulfonamide
CID 63225184
N-(4-aminophenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide
CID 63222153
3-[(2-amino-6-fluorophenyl)methyl-methylamino]butanenitrile
CID 63330722
3-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]butanenitrile
CID 102794676
3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile
CID 61360593
2-[(4-aminophenyl)methyl-methylamino]propane-1,3-diol
CID 18472400
2-[(4-aminophenyl)methyl-methylamino]-N,N-dimethylpropanamide
CID 43458331
4-[[hexan-3-yl(methyl)amino]methyl]aniline
CID 143173998

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methyl-methylamino]butanenitrile?
The IUPAC name of 3-[(4-aminophenyl)methyl-methylamino]butanenitrile (CID 63225440) is 3-[(4-aminophenyl)methyl-methylamino]butanenitrile.
What is the SMILES notation for 3-[(4-aminophenyl)methyl-methylamino]butanenitrile?
The canonical SMILES for 3-[(4-aminophenyl)methyl-methylamino]butanenitrile is CC(CC#N)N(C)Cc1ccc(N)cc1.
What is the InChIKey of 3-[(4-aminophenyl)methyl-methylamino]butanenitrile?
The InChIKey is HXAJFYAXECGQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-10(7-8-13)15(2)9-11-3-5-12(14)6-4-11/h3-6,10H,7,9,14H2,1-2H3.
What are the key properties of 3-[(4-aminophenyl)methyl-methylamino]butanenitrile?
3-[(4-aminophenyl)methyl-methylamino]butanenitrile has a molecular weight of 203.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methyl-methylamino]butanenitrile is sourced from PubChem (CID 63225440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).