3-(4,4-diphenylbut-3-enylamino)propanoic acid;hydrochloride

C19H22ClNO2 — CID 71739463

IUPAC3-(4,4-diphenylbut-3-enylamino)propanoic acid;hydrochloride
SMILESCl.O=C(O)CCNCCC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO2.ClH/c21-19(22)13-15-20-14-7-12-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17;/h1-6,8-12,20H,7,13-15H2,(H,21,22);1H
InChIKeyYYXRXAYWUXOQFE-UHFFFAOYSA-N
MW331.84 g/mol
LogP3.99
Rot. Bonds8

About 3-(4,4-diphenylbut-3-enylamino)propanoic acid;hydrochloride

3-(4,4-diphenylbut-3-enylamino)propanoic acid;hydrochloride (PubChem CID 71739463) has the molecular formula C19H22ClNO2 and a molecular weight of 331.84 g/mol. Its IUPAC name is 3-(4,4-diphenylbut-3-enylamino)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(4,4-diphenylbut-3-enylamino)propanoic acid;hydrochloride
PubChem CID71739463
Molecular FormulaC19H22ClNO2
Molecular Weight331.84 g/mol
Exact Mass331.13
IUPAC Name3-(4,4-diphenylbut-3-enylamino)propanoic acid;hydrochloride
SMILESCl.O=C(O)CCNCCC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO2.ClH/c21-19(22)13-15-20-14-7-12-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17;/h1-6,8-12,20H,7,13-15H2,(H,21,22);1H
InChIKeyYYXRXAYWUXOQFE-UHFFFAOYSA-N
XLogP3.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-diphenylbut-3-enylamino)propanoic acid;hydrochloride?
The IUPAC name of 3-(4,4-diphenylbut-3-enylamino)propanoic acid;hydrochloride (CID 71739463) is 3-(4,4-diphenylbut-3-enylamino)propanoic acid;hydrochloride.
What is the SMILES notation for 3-(4,4-diphenylbut-3-enylamino)propanoic acid;hydrochloride?
The canonical SMILES for 3-(4,4-diphenylbut-3-enylamino)propanoic acid;hydrochloride is Cl.O=C(O)CCNCCC=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(4,4-diphenylbut-3-enylamino)propanoic acid;hydrochloride?
The InChIKey is YYXRXAYWUXOQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2.ClH/c21-19(22)13-15-20-14-7-12-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17;/h1-6,8-12,20H,7,13-15H2,(H,21,22);1H.
What are the key properties of 3-(4,4-diphenylbut-3-enylamino)propanoic acid;hydrochloride?
3-(4,4-diphenylbut-3-enylamino)propanoic acid;hydrochloride has a molecular weight of 331.84 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-diphenylbut-3-enylamino)propanoic acid;hydrochloride is sourced from PubChem (CID 71739463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).