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

C19H19BrClNO — CID 54609166

IUPAC1-(9-bromophenanthren-3-yl)-3-(dimethylamino)propan-1-one;hydrochloride
SMILESCN(C)CCC(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl
InChIInChI=1S/C19H18BrNO.ClH/c1-21(2)10-9-19(22)14-8-7-13-12-18(20)16-6-4-3-5-15(16)17(13)11-14;/h3-8,11-12H,9-10H2,1-2H3;1H
InChIKeyLQXZBCOLRNCRJS-UHFFFAOYSA-N
MW392.72 g/mol
LogP5.31
Rot. Bonds4

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

1-(9-bromophenanthren-3-yl)-3-(dimethylamino)propan-1-one;hydrochloride (PubChem CID 54609166) has the molecular formula C19H19BrClNO and a molecular weight of 392.72 g/mol. Its IUPAC name is 1-(9-bromophenanthren-3-yl)-3-(dimethylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(9-bromophenanthren-3-yl)-3-(dimethylamino)propan-1-one;hydrochloride
PubChem CID54609166
Molecular FormulaC19H19BrClNO
Molecular Weight392.72 g/mol
Exact Mass391.03
IUPAC Name1-(9-bromophenanthren-3-yl)-3-(dimethylamino)propan-1-one;hydrochloride
SMILESCN(C)CCC(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl
InChIInChI=1S/C19H18BrNO.ClH/c1-21(2)10-9-19(22)14-8-7-13-12-18(20)16-6-4-3-5-15(16)17(13)11-14;/h3-8,11-12H,9-10H2,1-2H3;1H
InChIKeyLQXZBCOLRNCRJS-UHFFFAOYSA-N
XLogP5.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.72
LogP ≤ 55.31
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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Related Compounds

1-(9-bromophenanthren-3-yl)-2-(dimethylamino)ethanone;hydrochloride
CID 53422197
1-(9-bromophenanthren-3-yl)-3-(dioctylamino)propan-1-one;hydrochloride
CID 53422203
3-(dimethylamino)-1-[3-[3-(dimethylamino)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 53349627
3-(dimethylamino)-1-(6-methoxynaphthalen-2-yl)propan-1-one;hydrochloride
CID 2751547
(NZ)-N-[1-(9-bromophenanthren-3-yl)propylidene]hydroxylamine
CID 5385166
1-(3-bromophenyl)-3-[2-(dimethylamino)ethyl-methylamino]propan-1-one
CID 63700510
3-(dimethylamino)-1-(2,6-dimethyl-4-pyridinyl)propan-1-one
CID 130407441
3-(dimethylamino)-1-[4-[2-[3-[3-(dimethylamino)propanoyl]phenyl]propan-2-yl]phenyl]propan-1-one
CID 73213853
5-[chloro(dimethyl)-λ4-sulfanyl]-1-phenanthren-3-ylpentan-1-one
CID 157431532
3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 11000484
3-(dimethylamino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-one
CID 107288258
1-(6-butanoylnaphthalen-2-yl)butan-1-one
CID 170450514

Frequently Asked Questions

What is the IUPAC name of 1-(9-bromophenanthren-3-yl)-3-(dimethylamino)propan-1-one;hydrochloride?
The IUPAC name of 1-(9-bromophenanthren-3-yl)-3-(dimethylamino)propan-1-one;hydrochloride (CID 54609166) is 1-(9-bromophenanthren-3-yl)-3-(dimethylamino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(9-bromophenanthren-3-yl)-3-(dimethylamino)propan-1-one;hydrochloride?
The canonical SMILES for 1-(9-bromophenanthren-3-yl)-3-(dimethylamino)propan-1-one;hydrochloride is CN(C)CCC(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl.
What is the InChIKey of 1-(9-bromophenanthren-3-yl)-3-(dimethylamino)propan-1-one;hydrochloride?
The InChIKey is LQXZBCOLRNCRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO.ClH/c1-21(2)10-9-19(22)14-8-7-13-12-18(20)16-6-4-3-5-15(16)17(13)11-14;/h3-8,11-12H,9-10H2,1-2H3;1H.
What are the key properties of 1-(9-bromophenanthren-3-yl)-3-(dimethylamino)propan-1-one;hydrochloride?
1-(9-bromophenanthren-3-yl)-3-(dimethylamino)propan-1-one;hydrochloride has a molecular weight of 392.72 g/mol, XLogP of 5.31, 4 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)-3-(dimethylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 54609166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).