1-(4-butylphenyl)-3-(2-chloroethyl)urea

C13H19ClN2O — CID 10332576

IUPAC1-(4-butylphenyl)-3-(2-chloroethyl)urea
SMILESCCCCc1ccc(NC(=O)NCCCl)cc1
InChIInChI=1S/C13H19ClN2O/c1-2-3-4-11-5-7-12(8-6-11)16-13(17)15-10-9-14/h5-8H,2-4,9-10H2,1H3,(H2,15,16,17)
InChIKeyAXBTTYKMEHZMOL-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.39
Rot. Bonds6

About 1-(4-butylphenyl)-3-(2-chloroethyl)urea

1-(4-butylphenyl)-3-(2-chloroethyl)urea (PubChem CID 10332576) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(2-chloroethyl)urea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(2-chloroethyl)urea
PubChem CID10332576
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name1-(4-butylphenyl)-3-(2-chloroethyl)urea
SMILESCCCCc1ccc(NC(=O)NCCCl)cc1
InChIInChI=1S/C13H19ClN2O/c1-2-3-4-11-5-7-12(8-6-11)16-13(17)15-10-9-14/h5-8H,2-4,9-10H2,1H3,(H2,15,16,17)
InChIKeyAXBTTYKMEHZMOL-UHFFFAOYSA-N
XLogP3.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(2-chloroethyl)urea?
The IUPAC name of 1-(4-butylphenyl)-3-(2-chloroethyl)urea (CID 10332576) is 1-(4-butylphenyl)-3-(2-chloroethyl)urea.
What is the SMILES notation for 1-(4-butylphenyl)-3-(2-chloroethyl)urea?
The canonical SMILES for 1-(4-butylphenyl)-3-(2-chloroethyl)urea is CCCCc1ccc(NC(=O)NCCCl)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(2-chloroethyl)urea?
The InChIKey is AXBTTYKMEHZMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-2-3-4-11-5-7-12(8-6-11)16-13(17)15-10-9-14/h5-8H,2-4,9-10H2,1H3,(H2,15,16,17).
What are the key properties of 1-(4-butylphenyl)-3-(2-chloroethyl)urea?
1-(4-butylphenyl)-3-(2-chloroethyl)urea has a molecular weight of 254.76 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(2-chloroethyl)urea is sourced from PubChem (CID 10332576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).