1-amino-3-(3-methylbutyl)urea;hydrochloride

C6H16ClN3O — CID 19373629

IUPAC1-amino-3-(3-methylbutyl)urea;hydrochloride
SMILESCC(C)CCNC(=O)NN.Cl
InChIInChI=1S/C6H15N3O.ClH/c1-5(2)3-4-8-6(10)9-7;/h5H,3-4,7H2,1-2H3,(H2,8,9,10);1H
InChIKeyRQMPIWIFYNKXCN-UHFFFAOYSA-N
MW181.67 g/mol
LogP0.63
Rot. Bonds3

About 1-amino-3-(3-methylbutyl)urea;hydrochloride

1-amino-3-(3-methylbutyl)urea;hydrochloride (PubChem CID 19373629) has the molecular formula C6H16ClN3O and a molecular weight of 181.67 g/mol. Its IUPAC name is 1-amino-3-(3-methylbutyl)urea;hydrochloride.

Molecular Properties

Compound Name1-amino-3-(3-methylbutyl)urea;hydrochloride
PubChem CID19373629
Molecular FormulaC6H16ClN3O
Molecular Weight181.67 g/mol
Exact Mass181.10
IUPAC Name1-amino-3-(3-methylbutyl)urea;hydrochloride
SMILESCC(C)CCNC(=O)NN.Cl
InChIInChI=1S/C6H15N3O.ClH/c1-5(2)3-4-8-6(10)9-7;/h5H,3-4,7H2,1-2H3,(H2,8,9,10);1H
InChIKeyRQMPIWIFYNKXCN-UHFFFAOYSA-N
XLogP0.63
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.67
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-methylbutyl)urea;hydrochloride?
The IUPAC name of 1-amino-3-(3-methylbutyl)urea;hydrochloride (CID 19373629) is 1-amino-3-(3-methylbutyl)urea;hydrochloride.
What is the SMILES notation for 1-amino-3-(3-methylbutyl)urea;hydrochloride?
The canonical SMILES for 1-amino-3-(3-methylbutyl)urea;hydrochloride is CC(C)CCNC(=O)NN.Cl.
What is the InChIKey of 1-amino-3-(3-methylbutyl)urea;hydrochloride?
The InChIKey is RQMPIWIFYNKXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3O.ClH/c1-5(2)3-4-8-6(10)9-7;/h5H,3-4,7H2,1-2H3,(H2,8,9,10);1H.
What are the key properties of 1-amino-3-(3-methylbutyl)urea;hydrochloride?
1-amino-3-(3-methylbutyl)urea;hydrochloride has a molecular weight of 181.67 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-methylbutyl)urea;hydrochloride is sourced from PubChem (CID 19373629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).