1-butyl-3-methylurea;hydrochloride

C6H15ClN2O — CID 20501295

IUPAC1-butyl-3-methylurea;hydrochloride
SMILESCCCCNC(=O)NC.Cl
InChIInChI=1S/C6H14N2O.ClH/c1-3-4-5-8-6(9)7-2;/h3-5H2,1-2H3,(H2,7,8,9);1H
InChIKeyDSEIYVIIRLSQTE-UHFFFAOYSA-N
MW166.65 g/mol
LogP1.14
Rot. Bonds3

About 1-butyl-3-methylurea;hydrochloride

1-butyl-3-methylurea;hydrochloride (PubChem CID 20501295) has the molecular formula C6H15ClN2O and a molecular weight of 166.65 g/mol. Its IUPAC name is 1-butyl-3-methylurea;hydrochloride.

Molecular Properties

Compound Name1-butyl-3-methylurea;hydrochloride
PubChem CID20501295
Molecular FormulaC6H15ClN2O
Molecular Weight166.65 g/mol
Exact Mass166.09
IUPAC Name1-butyl-3-methylurea;hydrochloride
SMILESCCCCNC(=O)NC.Cl
InChIInChI=1S/C6H14N2O.ClH/c1-3-4-5-8-6(9)7-2;/h3-5H2,1-2H3,(H2,7,8,9);1H
InChIKeyDSEIYVIIRLSQTE-UHFFFAOYSA-N
XLogP1.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.65
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butyl-3-methylurea;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-3-nonylurea
CID 91937244
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-butyl-3-octylurea
CID 17269600
CID 59151849
CID 59151849
1-methyl-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea
CID 10782834
propyl N-[3-(methylcarbamoylamino)propyl]carbamate
CID 23563503
1-butyl-3-octylurea;fluoroboronic acid
CID 19004852
1-[8-(carbamoylamino)octyl]-3-methylurea
CID 129172713
1-butyl-3-trimethylsilylurea
CID 13070988
1-methyl-3-(7-oxononyl)urea
CID 158424786
1-methyl-3-[2-(methylamino)ethyl]urea
CID 22381232
butylcarbamic acid
CID 3026651

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylurea;hydrochloride?
The IUPAC name of 1-butyl-3-methylurea;hydrochloride (CID 20501295) is 1-butyl-3-methylurea;hydrochloride.
What is the SMILES notation for 1-butyl-3-methylurea;hydrochloride?
The canonical SMILES for 1-butyl-3-methylurea;hydrochloride is CCCCNC(=O)NC.Cl.
What is the InChIKey of 1-butyl-3-methylurea;hydrochloride?
The InChIKey is DSEIYVIIRLSQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O.ClH/c1-3-4-5-8-6(9)7-2;/h3-5H2,1-2H3,(H2,7,8,9);1H.
What are the key properties of 1-butyl-3-methylurea;hydrochloride?
1-butyl-3-methylurea;hydrochloride has a molecular weight of 166.65 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylurea;hydrochloride is sourced from PubChem (CID 20501295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).