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

C25H31BrClNO — CID 53422187

IUPAC1-(9-bromophenanthren-3-yl)-2-(dibutylamino)propan-1-one;hydrochloride
SMILESCCCCN(CCCC)C(C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl
InChIInChI=1S/C25H30BrNO.ClH/c1-4-6-14-27(15-7-5-2)18(3)25(28)20-13-12-19-17-24(26)22-11-9-8-10-21(22)23(19)16-20;/h8-13,16-18H,4-7,14-15H2,1-3H3;1H
InChIKeyAAUZFBNEOXQQPR-UHFFFAOYSA-N
MW476.89 g/mol
LogP7.65
Rot. Bonds9

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

1-(9-bromophenanthren-3-yl)-2-(dibutylamino)propan-1-one;hydrochloride (PubChem CID 53422187) has the molecular formula C25H31BrClNO and a molecular weight of 476.89 g/mol. Its IUPAC name is 1-(9-bromophenanthren-3-yl)-2-(dibutylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(9-bromophenanthren-3-yl)-2-(dibutylamino)propan-1-one;hydrochloride
PubChem CID53422187
Molecular FormulaC25H31BrClNO
Molecular Weight476.89 g/mol
Exact Mass475.13
IUPAC Name1-(9-bromophenanthren-3-yl)-2-(dibutylamino)propan-1-one;hydrochloride
SMILESCCCCN(CCCC)C(C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl
InChIInChI=1S/C25H30BrNO.ClH/c1-4-6-14-27(15-7-5-2)18(3)25(28)20-13-12-19-17-24(26)22-11-9-8-10-21(22)23(19)16-20;/h8-13,16-18H,4-7,14-15H2,1-3H3;1H
InChIKeyAAUZFBNEOXQQPR-UHFFFAOYSA-N
XLogP7.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.89
LogP ≤ 57.65
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)propan-1-one;hydrochloride?
The IUPAC name of 1-(9-bromophenanthren-3-yl)-2-(dibutylamino)propan-1-one;hydrochloride (CID 53422187) is 1-(9-bromophenanthren-3-yl)-2-(dibutylamino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(9-bromophenanthren-3-yl)-2-(dibutylamino)propan-1-one;hydrochloride?
The canonical SMILES for 1-(9-bromophenanthren-3-yl)-2-(dibutylamino)propan-1-one;hydrochloride is CCCCN(CCCC)C(C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl.
What is the InChIKey of 1-(9-bromophenanthren-3-yl)-2-(dibutylamino)propan-1-one;hydrochloride?
The InChIKey is AAUZFBNEOXQQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrNO.ClH/c1-4-6-14-27(15-7-5-2)18(3)25(28)20-13-12-19-17-24(26)22-11-9-8-10-21(22)23(19)16-20;/h8-13,16-18H,4-7,14-15H2,1-3H3;1H.
What are the key properties of 1-(9-bromophenanthren-3-yl)-2-(dibutylamino)propan-1-one;hydrochloride?
1-(9-bromophenanthren-3-yl)-2-(dibutylamino)propan-1-one;hydrochloride has a molecular weight of 476.89 g/mol, XLogP of 7.65, 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)propan-1-one;hydrochloride is sourced from PubChem (CID 53422187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).