1-[4-(chloromethyl)phenyl]-3-phenylurea

C14H13ClN2O — CID 15895595

IUPAC1-[4-(chloromethyl)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(CCl)cc1
InChIInChI=1S/C14H13ClN2O/c15-10-11-6-8-13(9-7-11)17-14(18)16-12-4-2-1-3-5-12/h1-9H,10H2,(H2,16,17,18)
InChIKeyMNUCAZFYQIKFLR-UHFFFAOYSA-N
MW260.72 g/mol
LogP4.07
Rot. Bonds3

About 1-[4-(chloromethyl)phenyl]-3-phenylurea

1-[4-(chloromethyl)phenyl]-3-phenylurea (PubChem CID 15895595) has the molecular formula C14H13ClN2O and a molecular weight of 260.72 g/mol. Its IUPAC name is 1-[4-(chloromethyl)phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(chloromethyl)phenyl]-3-phenylurea
PubChem CID15895595
Molecular FormulaC14H13ClN2O
Molecular Weight260.72 g/mol
Exact Mass260.07
IUPAC Name1-[4-(chloromethyl)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(CCl)cc1
InChIInChI=1S/C14H13ClN2O/c15-10-11-6-8-13(9-7-11)17-14(18)16-12-4-2-1-3-5-12/h1-9H,10H2,(H2,16,17,18)
InChIKeyMNUCAZFYQIKFLR-UHFFFAOYSA-N
XLogP4.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(chloromethyl)phenyl]-3-(2-methylphenyl)urea
CID 22459222
2-[4-(phenylcarbamoylamino)phenyl]acetic acid
CID 564698
2-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 47248811
benzyl-bis[[4-(phenylcarbamoylamino)phenyl]methyl]azanium chloride
CID 118062709
(E)-N-[4-(chloromethyl)phenyl]-3-phenylprop-2-enamide
CID 11231080
(2S)-2-amino-3-[4-(phenylcarbamoylamino)phenyl]propanoic acid
CID 130323270
2-chloro-N-(phenylcarbamoyl)acetamide
CID 10976790
1-[4-(4-chloroanilino)phenyl]-3-phenylurea
CID 112987034
3-phenyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 17233492
4-[[4-(chloromethyl)benzoyl]amino]benzoic acid
CID 61251560
1-[4-[2-oxo-2-[4-(2-oxo-3-phenylpropyl)phenyl]ethyl]phenyl]-3-phenylurea
CID 58506375
N-[4-(chloromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 117275285

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)phenyl]-3-phenylurea?
The IUPAC name of 1-[4-(chloromethyl)phenyl]-3-phenylurea (CID 15895595) is 1-[4-(chloromethyl)phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-(chloromethyl)phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-(chloromethyl)phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(CCl)cc1.
What is the InChIKey of 1-[4-(chloromethyl)phenyl]-3-phenylurea?
The InChIKey is MNUCAZFYQIKFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O/c15-10-11-6-8-13(9-7-11)17-14(18)16-12-4-2-1-3-5-12/h1-9H,10H2,(H2,16,17,18).
What are the key properties of 1-[4-(chloromethyl)phenyl]-3-phenylurea?
1-[4-(chloromethyl)phenyl]-3-phenylurea has a molecular weight of 260.72 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)phenyl]-3-phenylurea is sourced from PubChem (CID 15895595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).