1-(4-bromophenyl)-5-(diethylamino)-1-phenylpent-3-yn-1-ol;hydrochloride

C21H25BrClNO — CID 2892664

IUPAC1-(4-bromophenyl)-5-(diethylamino)-1-phenylpent-3-yn-1-ol;hydrochloride
SMILESCCN(CC)CC#CCC(O)(c1ccccc1)c1ccc(Br)cc1.Cl
InChIInChI=1S/C21H24BrNO.ClH/c1-3-23(4-2)17-9-8-16-21(24,18-10-6-5-7-11-18)19-12-14-20(22)15-13-19;/h5-7,10-15,24H,3-4,16-17H2,1-2H3;1H
InChIKeyLPMBWLGTDUWXDW-UHFFFAOYSA-N
MW422.79 g/mol
LogP4.84
Rot. Bonds6

About 1-(4-bromophenyl)-5-(diethylamino)-1-phenylpent-3-yn-1-ol;hydrochloride

1-(4-bromophenyl)-5-(diethylamino)-1-phenylpent-3-yn-1-ol;hydrochloride (PubChem CID 2892664) has the molecular formula C21H25BrClNO and a molecular weight of 422.79 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-(diethylamino)-1-phenylpent-3-yn-1-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-(diethylamino)-1-phenylpent-3-yn-1-ol;hydrochloride
PubChem CID2892664
Molecular FormulaC21H25BrClNO
Molecular Weight422.79 g/mol
Exact Mass421.08
IUPAC Name1-(4-bromophenyl)-5-(diethylamino)-1-phenylpent-3-yn-1-ol;hydrochloride
SMILESCCN(CC)CC#CCC(O)(c1ccccc1)c1ccc(Br)cc1.Cl
InChIInChI=1S/C21H24BrNO.ClH/c1-3-23(4-2)17-9-8-16-21(24,18-10-6-5-7-11-18)19-12-14-20(22)15-13-19;/h5-7,10-15,24H,3-4,16-17H2,1-2H3;1H
InChIKeyLPMBWLGTDUWXDW-UHFFFAOYSA-N
XLogP4.84
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.79
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-(diethylamino)-1-phenylpent-3-yn-1-ol;hydrochloride?
The IUPAC name of 1-(4-bromophenyl)-5-(diethylamino)-1-phenylpent-3-yn-1-ol;hydrochloride (CID 2892664) is 1-(4-bromophenyl)-5-(diethylamino)-1-phenylpent-3-yn-1-ol;hydrochloride.
What is the SMILES notation for 1-(4-bromophenyl)-5-(diethylamino)-1-phenylpent-3-yn-1-ol;hydrochloride?
The canonical SMILES for 1-(4-bromophenyl)-5-(diethylamino)-1-phenylpent-3-yn-1-ol;hydrochloride is CCN(CC)CC#CCC(O)(c1ccccc1)c1ccc(Br)cc1.Cl.
What is the InChIKey of 1-(4-bromophenyl)-5-(diethylamino)-1-phenylpent-3-yn-1-ol;hydrochloride?
The InChIKey is LPMBWLGTDUWXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO.ClH/c1-3-23(4-2)17-9-8-16-21(24,18-10-6-5-7-11-18)19-12-14-20(22)15-13-19;/h5-7,10-15,24H,3-4,16-17H2,1-2H3;1H.
What are the key properties of 1-(4-bromophenyl)-5-(diethylamino)-1-phenylpent-3-yn-1-ol;hydrochloride?
1-(4-bromophenyl)-5-(diethylamino)-1-phenylpent-3-yn-1-ol;hydrochloride has a molecular weight of 422.79 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-(diethylamino)-1-phenylpent-3-yn-1-ol;hydrochloride is sourced from PubChem (CID 2892664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).