[5-bromo-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone

C18H21BrN2O — CID 154392827

IUPAC[5-bromo-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone
SMILESCN(C)CCCNc1ccc(Br)cc1C(=O)c1ccccc1
InChIInChI=1S/C18H21BrN2O/c1-21(2)12-6-11-20-17-10-9-15(19)13-16(17)18(22)14-7-4-3-5-8-14/h3-5,7-10,13,20H,6,11-12H2,1-2H3
InChIKeyYVAGBVDVIJNCFB-UHFFFAOYSA-N
MW361.28 g/mol
LogP4.04
Rot. Bonds7

About [5-bromo-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone

[5-bromo-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone (PubChem CID 154392827) has the molecular formula C18H21BrN2O and a molecular weight of 361.28 g/mol. Its IUPAC name is [5-bromo-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-bromo-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone
PubChem CID154392827
Molecular FormulaC18H21BrN2O
Molecular Weight361.28 g/mol
Exact Mass360.08
IUPAC Name[5-bromo-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone
SMILESCN(C)CCCNc1ccc(Br)cc1C(=O)c1ccccc1
InChIInChI=1S/C18H21BrN2O/c1-21(2)12-6-11-20-17-10-9-15(19)13-16(17)18(22)14-7-4-3-5-8-14/h3-5,7-10,13,20H,6,11-12H2,1-2H3
InChIKeyYVAGBVDVIJNCFB-UHFFFAOYSA-N
XLogP4.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone?
The IUPAC name of [5-bromo-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone (CID 154392827) is [5-bromo-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone.
What is the SMILES notation for [5-bromo-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone?
The canonical SMILES for [5-bromo-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone is CN(C)CCCNc1ccc(Br)cc1C(=O)c1ccccc1.
What is the InChIKey of [5-bromo-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone?
The InChIKey is YVAGBVDVIJNCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O/c1-21(2)12-6-11-20-17-10-9-15(19)13-16(17)18(22)14-7-4-3-5-8-14/h3-5,7-10,13,20H,6,11-12H2,1-2H3.
What are the key properties of [5-bromo-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone?
[5-bromo-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone has a molecular weight of 361.28 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone is sourced from PubChem (CID 154392827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).