1-amino-3-butylurea;hydrochloride

C5H14ClN3O — CID 12676229

IUPAC1-amino-3-butylurea;hydrochloride
SMILESCCCCNC(=O)NN.Cl
InChIInChI=1S/C5H13N3O.ClH/c1-2-3-4-7-5(9)8-6;/h2-4,6H2,1H3,(H2,7,8,9);1H
InChIKeyABVSQHHOWZBZTR-UHFFFAOYSA-N
MW167.64 g/mol
LogP0.38
Rot. Bonds3

About 1-amino-3-butylurea;hydrochloride

1-amino-3-butylurea;hydrochloride (PubChem CID 12676229) has the molecular formula C5H14ClN3O and a molecular weight of 167.64 g/mol. Its IUPAC name is 1-amino-3-butylurea;hydrochloride.

Molecular Properties

Compound Name1-amino-3-butylurea;hydrochloride
PubChem CID12676229
Molecular FormulaC5H14ClN3O
Molecular Weight167.64 g/mol
Exact Mass167.08
IUPAC Name1-amino-3-butylurea;hydrochloride
SMILESCCCCNC(=O)NN.Cl
InChIInChI=1S/C5H13N3O.ClH/c1-2-3-4-7-5(9)8-6;/h2-4,6H2,1H3,(H2,7,8,9);1H
InChIKeyABVSQHHOWZBZTR-UHFFFAOYSA-N
XLogP0.38
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.64
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-butylurea;hydrochloride?
The IUPAC name of 1-amino-3-butylurea;hydrochloride (CID 12676229) is 1-amino-3-butylurea;hydrochloride.
What is the SMILES notation for 1-amino-3-butylurea;hydrochloride?
The canonical SMILES for 1-amino-3-butylurea;hydrochloride is CCCCNC(=O)NN.Cl.
What is the InChIKey of 1-amino-3-butylurea;hydrochloride?
The InChIKey is ABVSQHHOWZBZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O.ClH/c1-2-3-4-7-5(9)8-6;/h2-4,6H2,1H3,(H2,7,8,9);1H.
What are the key properties of 1-amino-3-butylurea;hydrochloride?
1-amino-3-butylurea;hydrochloride has a molecular weight of 167.64 g/mol, XLogP of 0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-butylurea;hydrochloride is sourced from PubChem (CID 12676229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).