1-[1-(3-aminophenyl)ethyl]-3-butyl-1-methylurea

C14H23N3O — CID 43551136

IUPAC1-[1-(3-aminophenyl)ethyl]-3-butyl-1-methylurea
SMILESCCCCNC(=O)N(C)C(C)c1cccc(N)c1
InChIInChI=1S/C14H23N3O/c1-4-5-9-16-14(18)17(3)11(2)12-7-6-8-13(15)10-12/h6-8,10-11H,4-5,9,15H2,1-3H3,(H,16,18)
InChIKeyYWXQVRCVNATGRE-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.77
Rot. Bonds5

About 1-[1-(3-aminophenyl)ethyl]-3-butyl-1-methylurea

1-[1-(3-aminophenyl)ethyl]-3-butyl-1-methylurea (PubChem CID 43551136) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-[1-(3-aminophenyl)ethyl]-3-butyl-1-methylurea.

Molecular Properties

Compound Name1-[1-(3-aminophenyl)ethyl]-3-butyl-1-methylurea
PubChem CID43551136
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-[1-(3-aminophenyl)ethyl]-3-butyl-1-methylurea
SMILESCCCCNC(=O)N(C)C(C)c1cccc(N)c1
InChIInChI=1S/C14H23N3O/c1-4-5-9-16-14(18)17(3)11(2)12-7-6-8-13(15)10-12/h6-8,10-11H,4-5,9,15H2,1-3H3,(H,16,18)
InChIKeyYWXQVRCVNATGRE-UHFFFAOYSA-N
XLogP2.77
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[1-(3-aminophenyl)ethyl]-3-butyl-1-methylurea 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-butyl-1-methyl-1-(1-phenylethyl)urea
CID 102439407
3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea
CID 113221619
methyl N-[1-(3-aminophenyl)ethyl]-N-methylcarbamate
CID 43551139
N-[1-(3-aminophenyl)ethyl]-2-ethoxy-N-methylacetamide
CID 43549185
1-(3-aminophenyl)-3-butyl-1-propylurea
CID 63230297
N-[1-(3-aminophenyl)ethyl]-2-methoxy-N-methylacetamide
CID 61278164
N-[1-(3-aminophenyl)ethyl]-4-methoxy-N-methylbutanamide
CID 78984491
3-ethyl-1-methyl-1-[1-(3-sulfamoylphenyl)ethyl]urea
CID 86807582
3-(3-aminophenyl)-1-[1-(3-chlorophenyl)ethyl]-1-methylurea
CID 62985968
2-(3-aminophenyl)-N-(4-methylpentyl)propanamide
CID 106591173
N-[1-(3-aminophenyl)ethyl]-2,3-dichloro-N-methylbenzamide
CID 43549226
N-[1-(3-aminophenyl)ethyl]-N-methylfuran-3-carboxamide
CID 43549249

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-aminophenyl)ethyl]-3-butyl-1-methylurea?
The IUPAC name of 1-[1-(3-aminophenyl)ethyl]-3-butyl-1-methylurea (CID 43551136) is 1-[1-(3-aminophenyl)ethyl]-3-butyl-1-methylurea.
What is the SMILES notation for 1-[1-(3-aminophenyl)ethyl]-3-butyl-1-methylurea?
The canonical SMILES for 1-[1-(3-aminophenyl)ethyl]-3-butyl-1-methylurea is CCCCNC(=O)N(C)C(C)c1cccc(N)c1.
What is the InChIKey of 1-[1-(3-aminophenyl)ethyl]-3-butyl-1-methylurea?
The InChIKey is YWXQVRCVNATGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-4-5-9-16-14(18)17(3)11(2)12-7-6-8-13(15)10-12/h6-8,10-11H,4-5,9,15H2,1-3H3,(H,16,18).
What are the key properties of 1-[1-(3-aminophenyl)ethyl]-3-butyl-1-methylurea?
1-[1-(3-aminophenyl)ethyl]-3-butyl-1-methylurea has a molecular weight of 249.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-aminophenyl)ethyl]-3-butyl-1-methylurea is sourced from PubChem (CID 43551136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).