3-(3-aminophenyl)-1-(2-cyanopropyl)-1-methylurea

C12H16N4O — CID 54990972

IUPAC3-(3-aminophenyl)-1-(2-cyanopropyl)-1-methylurea
SMILESCC(C#N)CN(C)C(=O)Nc1cccc(N)c1
InChIInChI=1S/C12H16N4O/c1-9(7-13)8-16(2)12(17)15-11-5-3-4-10(14)6-11/h3-6,9H,8,14H2,1-2H3,(H,15,17)
InChIKeyAMGMLENEBSDSEA-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.89
Rot. Bonds3

About 3-(3-aminophenyl)-1-(2-cyanopropyl)-1-methylurea

3-(3-aminophenyl)-1-(2-cyanopropyl)-1-methylurea (PubChem CID 54990972) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 3-(3-aminophenyl)-1-(2-cyanopropyl)-1-methylurea.

Molecular Properties

Compound Name3-(3-aminophenyl)-1-(2-cyanopropyl)-1-methylurea
PubChem CID54990972
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name3-(3-aminophenyl)-1-(2-cyanopropyl)-1-methylurea
SMILESCC(C#N)CN(C)C(=O)Nc1cccc(N)c1
InChIInChI=1S/C12H16N4O/c1-9(7-13)8-16(2)12(17)15-11-5-3-4-10(14)6-11/h3-6,9H,8,14H2,1-2H3,(H,15,17)
InChIKeyAMGMLENEBSDSEA-UHFFFAOYSA-N
XLogP1.89
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminophenyl)-2-[2-cyanopropyl(ethyl)amino]acetamide
CID 54988178
3-(3-aminophenyl)-1-[2-(dimethylamino)ethyl]-1-methylurea
CID 63701302
tert-butyl N-[[3-[[[(2S)-2-cyanopropyl]-methylcarbamoyl]amino]phenyl]methyl]carbamate
CID 95327057
1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea
CID 51957413
1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea
CID 54946123
3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea
CID 79863865
3-(3-aminophenoxy)-N-(2-cyanopropyl)-N-methylpropanamide
CID 61116829
3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(2-methylpropyl)urea
CID 61342222
3-(3-acetylphenyl)-1-methyl-1-(2-methylpropyl)urea
CID 47364374
N-(3-aminophenyl)-3-[bis(2-methylpropyl)amino]propanamide
CID 43587667
3-(3-aminophenyl)-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea
CID 43526496
3-[[3-(aminomethyl)phenyl]carbamoyl-methylamino]-N,2-dimethylpropanamide
CID 106916934

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-1-(2-cyanopropyl)-1-methylurea?
The IUPAC name of 3-(3-aminophenyl)-1-(2-cyanopropyl)-1-methylurea (CID 54990972) is 3-(3-aminophenyl)-1-(2-cyanopropyl)-1-methylurea.
What is the SMILES notation for 3-(3-aminophenyl)-1-(2-cyanopropyl)-1-methylurea?
The canonical SMILES for 3-(3-aminophenyl)-1-(2-cyanopropyl)-1-methylurea is CC(C#N)CN(C)C(=O)Nc1cccc(N)c1.
What is the InChIKey of 3-(3-aminophenyl)-1-(2-cyanopropyl)-1-methylurea?
The InChIKey is AMGMLENEBSDSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-9(7-13)8-16(2)12(17)15-11-5-3-4-10(14)6-11/h3-6,9H,8,14H2,1-2H3,(H,15,17).
What are the key properties of 3-(3-aminophenyl)-1-(2-cyanopropyl)-1-methylurea?
3-(3-aminophenyl)-1-(2-cyanopropyl)-1-methylurea has a molecular weight of 232.29 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-1-(2-cyanopropyl)-1-methylurea is sourced from PubChem (CID 54990972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).