1-(2-chloroethyl)-3-(2-methylpropyl)urea

C7H15ClN2O — CID 13254213

IUPAC1-(2-chloroethyl)-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)NCCCl
InChIInChI=1S/C7H15ClN2O/c1-6(2)5-10-7(11)9-4-3-8/h6H,3-5H2,1-2H3,(H2,9,10,11)
InChIKeyROMJIXGXOJMKOC-UHFFFAOYSA-N
MW178.66 g/mol
LogP1.18
Rot. Bonds4

About 1-(2-chloroethyl)-3-(2-methylpropyl)urea

1-(2-chloroethyl)-3-(2-methylpropyl)urea (PubChem CID 13254213) has the molecular formula C7H15ClN2O and a molecular weight of 178.66 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(2-methylpropyl)urea
PubChem CID13254213
Molecular FormulaC7H15ClN2O
Molecular Weight178.66 g/mol
Exact Mass178.09
IUPAC Name1-(2-chloroethyl)-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)NCCCl
InChIInChI=1S/C7H15ClN2O/c1-6(2)5-10-7(11)9-4-3-8/h6H,3-5H2,1-2H3,(H2,9,10,11)
InChIKeyROMJIXGXOJMKOC-UHFFFAOYSA-N
XLogP1.18
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.66
LogP ≤ 51.18
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

1-(3-aminopropyl)-3-(2-methylpropyl)urea
CID 117235685
1-(2-methylpropyl)-3-(2-sulfanylpropyl)urea
CID 163779477
N-(2-chloroethyl)-2-methylpropanamide
CID 21034170
ethyl N-[2-(2-methylpropylcarbamoylamino)ethyl]carbamate
CID 108867369
2-methyl-N-[2-[2-[2-(2-methylpropylcarbamoylamino)ethoxy]ethoxy]ethyl]propanamide
CID 138727149
1-(2-methylpropyl)-3-prop-2-ynylurea
CID 130662493
1-(methoxymethyl)-3-(2-methylpropyl)urea
CID 110675890
1-(2-methylpropyl)-3-(2-oxoethyl)urea
CID 117235660
1-(2-chloroethyl)-3-[(E)-3-methylbut-1-enyl]urea
CID 108910974
1,3-bis(3-methylbutyl)urea
CID 22563958
(2S)-2-amino-N-(2-chloroethyl)propanamide
CID 55302965
1-[2-(2-chlorophenyl)ethyl]-3-(2-methylpropyl)urea
CID 108867353

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(2-methylpropyl)urea?
The IUPAC name of 1-(2-chloroethyl)-3-(2-methylpropyl)urea (CID 13254213) is 1-(2-chloroethyl)-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(2-methylpropyl)urea?
The canonical SMILES for 1-(2-chloroethyl)-3-(2-methylpropyl)urea is CC(C)CNC(=O)NCCCl.
What is the InChIKey of 1-(2-chloroethyl)-3-(2-methylpropyl)urea?
The InChIKey is ROMJIXGXOJMKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClN2O/c1-6(2)5-10-7(11)9-4-3-8/h6H,3-5H2,1-2H3,(H2,9,10,11).
What are the key properties of 1-(2-chloroethyl)-3-(2-methylpropyl)urea?
1-(2-chloroethyl)-3-(2-methylpropyl)urea has a molecular weight of 178.66 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(2-methylpropyl)urea is sourced from PubChem (CID 13254213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).