(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone

C21H24BrNO2 — CID 19043715

IUPAC(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone
SMILESC=CCN(C)CCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H24BrNO2/c1-3-14-23(2)15-4-5-16-25-20-12-8-18(9-13-20)21(24)17-6-10-19(22)11-7-17/h3,6-13H,1,4-5,14-16H2,2H3
InChIKeyWBFISAIPIHOYOV-UHFFFAOYSA-N
MW402.33 g/mol
LogP4.96
Rot. Bonds10

About (4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone

(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone (PubChem CID 19043715) has the molecular formula C21H24BrNO2 and a molecular weight of 402.33 g/mol. Its IUPAC name is (4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone
PubChem CID19043715
Molecular FormulaC21H24BrNO2
Molecular Weight402.33 g/mol
Exact Mass401.10
IUPAC Name(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone
SMILESC=CCN(C)CCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H24BrNO2/c1-3-14-23(2)15-4-5-16-25-20-12-8-18(9-13-20)21(24)17-6-10-19(22)11-7-17/h3,6-13H,1,4-5,14-16H2,2H3
InChIKeyWBFISAIPIHOYOV-UHFFFAOYSA-N
XLogP4.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone;hydrobromide
CID 19043714
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-phenylmethanone
CID 10981049
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-phenylmethanone;hydrobromide
CID 45261576
(4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride
CID 18434159
N-[2-(4-bromobenzoyl)-5-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]formamide
CID 18434191
(4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614365
(4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid
CID 18434294
N-methyl-4-phenoxy-N-prop-2-enylbutan-1-amine
CID 141046921
tert-butyl N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614271
N-[4-(4-bromobenzoyl)-2-fluorophenyl]-N-[6-[methyl(prop-2-enyl)amino]hexyl]acetamide;hydrobromide
CID 18434123
6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine
CID 57165433
(4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride
CID 44570860

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone?
The IUPAC name of (4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone (CID 19043715) is (4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone.
What is the SMILES notation for (4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone?
The canonical SMILES for (4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone is C=CCN(C)CCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone?
The InChIKey is WBFISAIPIHOYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO2/c1-3-14-23(2)15-4-5-16-25-20-12-8-18(9-13-20)21(24)17-6-10-19(22)11-7-17/h3,6-13H,1,4-5,14-16H2,2H3.
What are the key properties of (4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone?
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone has a molecular weight of 402.33 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone is sourced from PubChem (CID 19043715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).