4-[bis(prop-2-enyl)amino]butanoic acid;hydrochloride

C10H18ClNO2 — CID 14855696

IUPAC4-[bis(prop-2-enyl)amino]butanoic acid;hydrochloride
SMILESC=CCN(CC=C)CCCC(=O)O.Cl
InChIInChI=1S/C10H17NO2.ClH/c1-3-7-11(8-4-2)9-5-6-10(12)13;/h3-4H,1-2,5-9H2,(H,12,13);1H
InChIKeyYGSGFFKHRGVJQN-UHFFFAOYSA-N
MW219.71 g/mol
LogP1.95
Rot. Bonds8

About 4-[bis(prop-2-enyl)amino]butanoic acid;hydrochloride

4-[bis(prop-2-enyl)amino]butanoic acid;hydrochloride (PubChem CID 14855696) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)amino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-[bis(prop-2-enyl)amino]butanoic acid;hydrochloride
PubChem CID14855696
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Name4-[bis(prop-2-enyl)amino]butanoic acid;hydrochloride
SMILESC=CCN(CC=C)CCCC(=O)O.Cl
InChIInChI=1S/C10H17NO2.ClH/c1-3-7-11(8-4-2)9-5-6-10(12)13;/h3-4H,1-2,5-9H2,(H,12,13);1H
InChIKeyYGSGFFKHRGVJQN-UHFFFAOYSA-N
XLogP1.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-enyl)amino]butanoic acid;hydrochloride?
The IUPAC name of 4-[bis(prop-2-enyl)amino]butanoic acid;hydrochloride (CID 14855696) is 4-[bis(prop-2-enyl)amino]butanoic acid;hydrochloride.
What is the SMILES notation for 4-[bis(prop-2-enyl)amino]butanoic acid;hydrochloride?
The canonical SMILES for 4-[bis(prop-2-enyl)amino]butanoic acid;hydrochloride is C=CCN(CC=C)CCCC(=O)O.Cl.
What is the InChIKey of 4-[bis(prop-2-enyl)amino]butanoic acid;hydrochloride?
The InChIKey is YGSGFFKHRGVJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2.ClH/c1-3-7-11(8-4-2)9-5-6-10(12)13;/h3-4H,1-2,5-9H2,(H,12,13);1H.
What are the key properties of 4-[bis(prop-2-enyl)amino]butanoic acid;hydrochloride?
4-[bis(prop-2-enyl)amino]butanoic acid;hydrochloride has a molecular weight of 219.71 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(prop-2-enyl)amino]butanoic acid;hydrochloride is sourced from PubChem (CID 14855696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).