1-[3-(chloromethyl)phenyl]-3-methylurea

C9H11ClN2O — CID 141126220

IUPAC1-[3-(chloromethyl)phenyl]-3-methylurea
SMILESCNC(=O)Nc1cccc(CCl)c1
InChIInChI=1S/C9H11ClN2O/c1-11-9(13)12-8-4-2-3-7(5-8)6-10/h2-5H,6H2,1H3,(H2,11,12,13)
InChIKeyYDHPFGVWDCZYRM-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.18
Rot. Bonds2

About 1-[3-(chloromethyl)phenyl]-3-methylurea

1-[3-(chloromethyl)phenyl]-3-methylurea (PubChem CID 141126220) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 1-[3-(chloromethyl)phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[3-(chloromethyl)phenyl]-3-methylurea
PubChem CID141126220
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name1-[3-(chloromethyl)phenyl]-3-methylurea
SMILESCNC(=O)Nc1cccc(CCl)c1
InChIInChI=1S/C9H11ClN2O/c1-11-9(13)12-8-4-2-3-7(5-8)6-10/h2-5H,6H2,1H3,(H2,11,12,13)
InChIKeyYDHPFGVWDCZYRM-UHFFFAOYSA-N
XLogP2.18
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.18
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

2-[3-(methylcarbamoylamino)phenyl]acetic acid;hydrochloride
CID 70623172
1-[3-(chloromethyl)phenyl]-3-prop-2-ynylurea
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1-[3-(3-aminopropyl)phenyl]-3-methylurea
CID 89494810
[3-(methylcarbamoylamino)phenyl]methyl N-methylcarbamate
CID 134123018
2-[3-[(2-chloroacetyl)amino]phenyl]-N-methylacetamide
CID 166410090
N-[3-(chloromethyl)phenyl]cyclopropanecarboxamide
CID 114293194
N-[3-(chloromethyl)phenyl]hexanamide
CID 114293212
N-[3-(chloromethyl)phenyl]-2,4,6-trimethylbenzamide
CID 114293190
1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea
CID 139954692
N-[3-(chloromethyl)phenyl]-2-(3-chlorophenyl)acetamide
CID 113270904
N-[3-(chloromethyl)phenyl]-2-(2-methylphenyl)acetamide
CID 113270900
N-[3-(chloromethyl)phenyl]-2-hydroxy-3-methylbenzamide
CID 113270960

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)phenyl]-3-methylurea?
The IUPAC name of 1-[3-(chloromethyl)phenyl]-3-methylurea (CID 141126220) is 1-[3-(chloromethyl)phenyl]-3-methylurea.
What is the SMILES notation for 1-[3-(chloromethyl)phenyl]-3-methylurea?
The canonical SMILES for 1-[3-(chloromethyl)phenyl]-3-methylurea is CNC(=O)Nc1cccc(CCl)c1.
What is the InChIKey of 1-[3-(chloromethyl)phenyl]-3-methylurea?
The InChIKey is YDHPFGVWDCZYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-11-9(13)12-8-4-2-3-7(5-8)6-10/h2-5H,6H2,1H3,(H2,11,12,13).
What are the key properties of 1-[3-(chloromethyl)phenyl]-3-methylurea?
1-[3-(chloromethyl)phenyl]-3-methylurea has a molecular weight of 198.65 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)phenyl]-3-methylurea is sourced from PubChem (CID 141126220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).