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

C21H23BrClNO — CID 53422190

IUPAC1-(9-bromophenanthren-3-yl)-2-(diethylamino)propan-1-one;hydrochloride
SMILESCCN(CC)C(C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl
InChIInChI=1S/C21H22BrNO.ClH/c1-4-23(5-2)14(3)21(24)16-11-10-15-13-20(22)18-9-7-6-8-17(18)19(15)12-16;/h6-14H,4-5H2,1-3H3;1H
InChIKeyYDWCWSSRPVPMKV-UHFFFAOYSA-N
MW420.78 g/mol
LogP6.09
Rot. Bonds5

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

1-(9-bromophenanthren-3-yl)-2-(diethylamino)propan-1-one;hydrochloride (PubChem CID 53422190) has the molecular formula C21H23BrClNO and a molecular weight of 420.78 g/mol. Its IUPAC name is 1-(9-bromophenanthren-3-yl)-2-(diethylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(9-bromophenanthren-3-yl)-2-(diethylamino)propan-1-one;hydrochloride
PubChem CID53422190
Molecular FormulaC21H23BrClNO
Molecular Weight420.78 g/mol
Exact Mass419.07
IUPAC Name1-(9-bromophenanthren-3-yl)-2-(diethylamino)propan-1-one;hydrochloride
SMILESCCN(CC)C(C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl
InChIInChI=1S/C21H22BrNO.ClH/c1-4-23(5-2)14(3)21(24)16-11-10-15-13-20(22)18-9-7-6-8-17(18)19(15)12-16;/h6-14H,4-5H2,1-3H3;1H
InChIKeyYDWCWSSRPVPMKV-UHFFFAOYSA-N
XLogP6.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.78
LogP ≤ 56.09
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-(diethylamino)propan-1-one;hydrochloride?
The IUPAC name of 1-(9-bromophenanthren-3-yl)-2-(diethylamino)propan-1-one;hydrochloride (CID 53422190) is 1-(9-bromophenanthren-3-yl)-2-(diethylamino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(9-bromophenanthren-3-yl)-2-(diethylamino)propan-1-one;hydrochloride?
The canonical SMILES for 1-(9-bromophenanthren-3-yl)-2-(diethylamino)propan-1-one;hydrochloride is CCN(CC)C(C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl.
What is the InChIKey of 1-(9-bromophenanthren-3-yl)-2-(diethylamino)propan-1-one;hydrochloride?
The InChIKey is YDWCWSSRPVPMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO.ClH/c1-4-23(5-2)14(3)21(24)16-11-10-15-13-20(22)18-9-7-6-8-17(18)19(15)12-16;/h6-14H,4-5H2,1-3H3;1H.
What are the key properties of 1-(9-bromophenanthren-3-yl)-2-(diethylamino)propan-1-one;hydrochloride?
1-(9-bromophenanthren-3-yl)-2-(diethylamino)propan-1-one;hydrochloride has a molecular weight of 420.78 g/mol, XLogP of 6.09, 5 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-(diethylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 53422190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).