1-butyl-1-(chloromethyl)-3,3-dimethylurea

C8H17ClN2O — CID 21398164

IUPAC1-butyl-1-(chloromethyl)-3,3-dimethylurea
SMILESCCCCN(CCl)C(=O)N(C)C
InChIInChI=1S/C8H17ClN2O/c1-4-5-6-11(7-9)8(12)10(2)3/h4-7H2,1-3H3
InChIKeyFIFFEUKLKIHOEM-UHFFFAOYSA-N
MW192.69 g/mol
LogP1.97
Rot. Bonds4

About 1-butyl-1-(chloromethyl)-3,3-dimethylurea

1-butyl-1-(chloromethyl)-3,3-dimethylurea (PubChem CID 21398164) has the molecular formula C8H17ClN2O and a molecular weight of 192.69 g/mol. Its IUPAC name is 1-butyl-1-(chloromethyl)-3,3-dimethylurea.

Molecular Properties

Compound Name1-butyl-1-(chloromethyl)-3,3-dimethylurea
PubChem CID21398164
Molecular FormulaC8H17ClN2O
Molecular Weight192.69 g/mol
Exact Mass192.10
IUPAC Name1-butyl-1-(chloromethyl)-3,3-dimethylurea
SMILESCCCCN(CCl)C(=O)N(C)C
InChIInChI=1S/C8H17ClN2O/c1-4-5-6-11(7-9)8(12)10(2)3/h4-7H2,1-3H3
InChIKeyFIFFEUKLKIHOEM-UHFFFAOYSA-N
XLogP1.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1-dimethyl-3,3-dioctylurea
CID 139841323
1-butyl-3,3-dimethyl-1-sulfanylurea
CID 88793724
1,1-dibutyl-3-methyl-3-sulfanylurea
CID 88793941
N,N-dibutylcarbamoyl chloride;hydrochloride
CID 141018315
N-butyl-N-(2-chloroethyl)propanamide
CID 63390792
1-butyl-3,3-dimethyl-1-(pyrrolidin-2-ylmethyl)urea
CID 106613384
N,N-dibutyl-3-chloro-2-methylpropanamide
CID 62728082
1-(dioctylcarbamoyl)-1-methyl-3,3-dioctylurea
CID 142318742
1-decyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,3-dimethylurea
CID 3648902
N-butyl-N-methylacetamide;ethane
CID 142088805
N-(2-bromoethyl)-N-butylacetamide
CID 80659482
3-bromopropyl(butyl)carbamic acid
CID 118525445

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-(chloromethyl)-3,3-dimethylurea?
The IUPAC name of 1-butyl-1-(chloromethyl)-3,3-dimethylurea (CID 21398164) is 1-butyl-1-(chloromethyl)-3,3-dimethylurea.
What is the SMILES notation for 1-butyl-1-(chloromethyl)-3,3-dimethylurea?
The canonical SMILES for 1-butyl-1-(chloromethyl)-3,3-dimethylurea is CCCCN(CCl)C(=O)N(C)C.
What is the InChIKey of 1-butyl-1-(chloromethyl)-3,3-dimethylurea?
The InChIKey is FIFFEUKLKIHOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClN2O/c1-4-5-6-11(7-9)8(12)10(2)3/h4-7H2,1-3H3.
What are the key properties of 1-butyl-1-(chloromethyl)-3,3-dimethylurea?
1-butyl-1-(chloromethyl)-3,3-dimethylurea has a molecular weight of 192.69 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(chloromethyl)-3,3-dimethylurea is sourced from PubChem (CID 21398164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).