[2-(3-bromophenyl)cyclopropyl]-[4-[3-(diethylamino)propoxy]phenyl]methanone

C23H28BrNO2 — CID 85418010

IUPAC[2-(3-bromophenyl)cyclopropyl]-[4-[3-(diethylamino)propoxy]phenyl]methanone
SMILESCCN(CC)CCCOc1ccc(C(=O)C2CC2c2cccc(Br)c2)cc1
InChIInChI=1S/C23H28BrNO2/c1-3-25(4-2)13-6-14-27-20-11-9-17(10-12-20)23(26)22-16-21(22)18-7-5-8-19(24)15-18/h5,7-12,15,21-22H,3-4,6,13-14,16H2,1-2H3
InChIKeyMJRSCQLFEOUVOM-UHFFFAOYSA-N
MW430.39 g/mol
LogP5.55
Rot. Bonds10

About [2-(3-bromophenyl)cyclopropyl]-[4-[3-(diethylamino)propoxy]phenyl]methanone

[2-(3-bromophenyl)cyclopropyl]-[4-[3-(diethylamino)propoxy]phenyl]methanone (PubChem CID 85418010) has the molecular formula C23H28BrNO2 and a molecular weight of 430.39 g/mol. Its IUPAC name is [2-(3-bromophenyl)cyclopropyl]-[4-[3-(diethylamino)propoxy]phenyl]methanone.

Molecular Properties

Compound Name[2-(3-bromophenyl)cyclopropyl]-[4-[3-(diethylamino)propoxy]phenyl]methanone
PubChem CID85418010
Molecular FormulaC23H28BrNO2
Molecular Weight430.39 g/mol
Exact Mass429.13
IUPAC Name[2-(3-bromophenyl)cyclopropyl]-[4-[3-(diethylamino)propoxy]phenyl]methanone
SMILESCCN(CC)CCCOc1ccc(C(=O)C2CC2c2cccc(Br)c2)cc1
InChIInChI=1S/C23H28BrNO2/c1-3-25(4-2)13-6-14-27-20-11-9-17(10-12-20)23(26)22-16-21(22)18-7-5-8-19(24)15-18/h5,7-12,15,21-22H,3-4,6,13-14,16H2,1-2H3
InChIKeyMJRSCQLFEOUVOM-UHFFFAOYSA-N
XLogP5.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.39
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(3-bromophenyl)cyclopropyl]-[4-[3-(diethylamino)propoxy]phenyl]methanone with MolForge

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Related Compounds

[4-[3-(diethylamino)propoxy]phenyl]-(2-phenylcyclopropyl)methanone
CID 85424921
2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone
CID 86591969
1-[4-[3-(diethylamino)propoxy]phenyl]ethanone;methane
CID 161301503
methyl 4-[3-(diethylamino)propoxy]benzoate
CID 18508138
[2-(4-ethoxyphenyl)cyclopropyl]-phenylmethanone
CID 14939960
trans-(1R,2R)-2-(3-bromophenyl)-N-methoxycyclopropane-1-carboxamide
CID 94813050
4-[[2-(3-bromophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
CID 119172658
2-(3-bromophenyl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 49156347
1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylpropan-1-one
CID 155387268
1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one
CID 70452860
5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
CID 5157241
cis-(1R,2S)-2-(3-bromophenyl)-N-[(2R)-2-(dimethylamino)propyl]cyclopropane-1-carboxamide
CID 95155854

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)cyclopropyl]-[4-[3-(diethylamino)propoxy]phenyl]methanone?
The IUPAC name of [2-(3-bromophenyl)cyclopropyl]-[4-[3-(diethylamino)propoxy]phenyl]methanone (CID 85418010) is [2-(3-bromophenyl)cyclopropyl]-[4-[3-(diethylamino)propoxy]phenyl]methanone.
What is the SMILES notation for [2-(3-bromophenyl)cyclopropyl]-[4-[3-(diethylamino)propoxy]phenyl]methanone?
The canonical SMILES for [2-(3-bromophenyl)cyclopropyl]-[4-[3-(diethylamino)propoxy]phenyl]methanone is CCN(CC)CCCOc1ccc(C(=O)C2CC2c2cccc(Br)c2)cc1.
What is the InChIKey of [2-(3-bromophenyl)cyclopropyl]-[4-[3-(diethylamino)propoxy]phenyl]methanone?
The InChIKey is MJRSCQLFEOUVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO2/c1-3-25(4-2)13-6-14-27-20-11-9-17(10-12-20)23(26)22-16-21(22)18-7-5-8-19(24)15-18/h5,7-12,15,21-22H,3-4,6,13-14,16H2,1-2H3.
What are the key properties of [2-(3-bromophenyl)cyclopropyl]-[4-[3-(diethylamino)propoxy]phenyl]methanone?
[2-(3-bromophenyl)cyclopropyl]-[4-[3-(diethylamino)propoxy]phenyl]methanone has a molecular weight of 430.39 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)cyclopropyl]-[4-[3-(diethylamino)propoxy]phenyl]methanone is sourced from PubChem (CID 85418010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).