6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine

C23H29BrFNO — CID 57165433

IUPAC6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine
SMILESC=CCN(C)CCCCCCOc1ccc(Cc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C23H29BrFNO/c1-3-14-26(2)15-6-4-5-7-16-27-22-13-10-20(23(25)18-22)17-19-8-11-21(24)12-9-19/h3,8-13,18H,1,4-7,14-17H2,2H3
InChIKeyUQJPQFLPMZIRHE-UHFFFAOYSA-N
MW434.39 g/mol
LogP6.24
Rot. Bonds12

About 6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine

6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine (PubChem CID 57165433) has the molecular formula C23H29BrFNO and a molecular weight of 434.39 g/mol. Its IUPAC name is 6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine.

Molecular Properties

Compound Name6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine
PubChem CID57165433
Molecular FormulaC23H29BrFNO
Molecular Weight434.39 g/mol
Exact Mass433.14
IUPAC Name6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine
SMILESC=CCN(C)CCCCCCOc1ccc(Cc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C23H29BrFNO/c1-3-14-26(2)15-6-4-5-7-16-27-22-13-10-20(23(25)18-22)17-19-8-11-21(24)12-9-19/h3,8-13,18H,1,4-7,14-17H2,2H3
InChIKeyUQJPQFLPMZIRHE-UHFFFAOYSA-N
XLogP6.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.39
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

6-[4-[2-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine
CID 138741074
N-[2-(4-bromobenzoyl)-5-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]formamide
CID 18434191
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone
CID 19043715
(4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride
CID 18434159
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone;hydrobromide
CID 19043714
(4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid
CID 18434294
(4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614365
6-[[4-(4-bromophenyl)-1,4-dihydroquinazolin-7-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine
CID 67684787
3-[6-[methyl(prop-2-enyl)amino]hexoxy]aniline
CID 140979271
N-methyl-4-phenoxy-N-prop-2-enylbutan-1-amine
CID 141046921
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-phenylmethanone
CID 10981049
3-[4-(aminomethyl)-3-fluorophenoxy]-N,N-dimethylpropan-1-amine
CID 114524601

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine?
The IUPAC name of 6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine (CID 57165433) is 6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine.
What is the SMILES notation for 6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine?
The canonical SMILES for 6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine is C=CCN(C)CCCCCCOc1ccc(Cc2ccc(Br)cc2)c(F)c1.
What is the InChIKey of 6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine?
The InChIKey is UQJPQFLPMZIRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrFNO/c1-3-14-26(2)15-6-4-5-7-16-27-22-13-10-20(23(25)18-22)17-19-8-11-21(24)12-9-19/h3,8-13,18H,1,4-7,14-17H2,2H3.
What are the key properties of 6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine?
6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine has a molecular weight of 434.39 g/mol, XLogP of 6.24, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine is sourced from PubChem (CID 57165433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).