1-(4-bromophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine

C18H22BrNO — CID 60955137

IUPAC1-(4-bromophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
SMILESCCCOc1cccc(CNC(C)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H22BrNO/c1-3-11-21-18-6-4-5-15(12-18)13-20-14(2)16-7-9-17(19)10-8-16/h4-10,12,14,20H,3,11,13H2,1-2H3
InChIKeyHYZKWBSFPRPODW-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.09
Rot. Bonds7

About 1-(4-bromophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine

1-(4-bromophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine (PubChem CID 60955137) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
PubChem CID60955137
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name1-(4-bromophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
SMILESCCCOc1cccc(CNC(C)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H22BrNO/c1-3-11-21-18-6-4-5-15(12-18)13-20-14(2)16-7-9-17(19)10-8-16/h4-10,12,14,20H,3,11,13H2,1-2H3
InChIKeyHYZKWBSFPRPODW-UHFFFAOYSA-N
XLogP5.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylphenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 60958113
(1R)-1-(4-methylphenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 81347368
2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile
CID 61034921
1-(3-fluorophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 60956086
(1S)-1-(3-bromophenyl)-N-[(3-ethoxyphenyl)methyl]ethanamine
CID 81382438
(1R)-N-[(3-ethoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81348754
(1S)-1-(2-methylphenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 81363781
(1R)-1-(furan-2-yl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 81403687
1-(4-bromophenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 43181981
1-(2-fluorophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 60955260
[3-[[1-(4-bromophenyl)ethylamino]methyl]phenyl]methanol
CID 103729618
1-N-methyl-2-N-[(3-propoxyphenyl)methyl]propane-1,2-diamine
CID 113407229

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine?
The IUPAC name of 1-(4-bromophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine (CID 60955137) is 1-(4-bromophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 1-(4-bromophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine?
The canonical SMILES for 1-(4-bromophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine is CCCOc1cccc(CNC(C)c2ccc(Br)cc2)c1.
What is the InChIKey of 1-(4-bromophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine?
The InChIKey is HYZKWBSFPRPODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-3-11-21-18-6-4-5-15(12-18)13-20-14(2)16-7-9-17(19)10-8-16/h4-10,12,14,20H,3,11,13H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine?
1-(4-bromophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine has a molecular weight of 348.28 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 60955137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).