1-(9-bromophenanthren-3-yl)-2-(dibutylamino)ethanone;hydrochloride

C24H29BrClNO — CID 53422185

IUPAC1-(9-bromophenanthren-3-yl)-2-(dibutylamino)ethanone;hydrochloride
SMILESCCCCN(CCCC)CC(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl
InChIInChI=1S/C24H28BrNO.ClH/c1-3-5-13-26(14-6-4-2)17-24(27)19-12-11-18-16-23(25)21-10-8-7-9-20(21)22(18)15-19;/h7-12,15-16H,3-6,13-14,17H2,1-2H3;1H
InChIKeyCOLCMJRCNXPXOF-UHFFFAOYSA-N
MW462.86 g/mol
LogP7.26
Rot. Bonds9

About 1-(9-bromophenanthren-3-yl)-2-(dibutylamino)ethanone;hydrochloride

1-(9-bromophenanthren-3-yl)-2-(dibutylamino)ethanone;hydrochloride (PubChem CID 53422185) has the molecular formula C24H29BrClNO and a molecular weight of 462.86 g/mol. Its IUPAC name is 1-(9-bromophenanthren-3-yl)-2-(dibutylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(9-bromophenanthren-3-yl)-2-(dibutylamino)ethanone;hydrochloride
PubChem CID53422185
Molecular FormulaC24H29BrClNO
Molecular Weight462.86 g/mol
Exact Mass461.11
IUPAC Name1-(9-bromophenanthren-3-yl)-2-(dibutylamino)ethanone;hydrochloride
SMILESCCCCN(CCCC)CC(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl
InChIInChI=1S/C24H28BrNO.ClH/c1-3-5-13-26(14-6-4-2)17-24(27)19-12-11-18-16-23(25)21-10-8-7-9-20(21)22(18)15-19;/h7-12,15-16H,3-6,13-14,17H2,1-2H3;1H
InChIKeyCOLCMJRCNXPXOF-UHFFFAOYSA-N
XLogP7.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.86
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(9-bromophenanthren-3-yl)-2-(dibutylamino)ethanone;hydrochloride?
The IUPAC name of 1-(9-bromophenanthren-3-yl)-2-(dibutylamino)ethanone;hydrochloride (CID 53422185) is 1-(9-bromophenanthren-3-yl)-2-(dibutylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-(9-bromophenanthren-3-yl)-2-(dibutylamino)ethanone;hydrochloride?
The canonical SMILES for 1-(9-bromophenanthren-3-yl)-2-(dibutylamino)ethanone;hydrochloride is CCCCN(CCCC)CC(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl.
What is the InChIKey of 1-(9-bromophenanthren-3-yl)-2-(dibutylamino)ethanone;hydrochloride?
The InChIKey is COLCMJRCNXPXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrNO.ClH/c1-3-5-13-26(14-6-4-2)17-24(27)19-12-11-18-16-23(25)21-10-8-7-9-20(21)22(18)15-19;/h7-12,15-16H,3-6,13-14,17H2,1-2H3;1H.
What are the key properties of 1-(9-bromophenanthren-3-yl)-2-(dibutylamino)ethanone;hydrochloride?
1-(9-bromophenanthren-3-yl)-2-(dibutylamino)ethanone;hydrochloride has a molecular weight of 462.86 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-bromophenanthren-3-yl)-2-(dibutylamino)ethanone;hydrochloride is sourced from PubChem (CID 53422185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).