1-(3-bromophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine

C18H20BrNO — CID 43426685

IUPAC1-(3-bromophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine
SMILESC=CCOc1ccc(CNC(C)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H20BrNO/c1-3-11-21-18-9-7-15(8-10-18)13-20-14(2)16-5-4-6-17(19)12-16/h3-10,12,14,20H,1,11,13H2,2H3
InChIKeyKSADMXPLBJWNEQ-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.86
Rot. Bonds7

About 1-(3-bromophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine

1-(3-bromophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine (PubChem CID 43426685) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine
PubChem CID43426685
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name1-(3-bromophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine
SMILESC=CCOc1ccc(CNC(C)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H20BrNO/c1-3-11-21-18-9-7-15(8-10-18)13-20-14(2)16-5-4-6-17(19)12-16/h3-10,12,14,20H,1,11,13H2,2H3
InChIKeyKSADMXPLBJWNEQ-UHFFFAOYSA-N
XLogP4.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3-bromophenyl)-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 81382162
4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]phenol
CID 81381238
(1S)-1-(4-fluorophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine
CID 28623629
(1S)-1-(3-bromophenyl)-N-[(3-ethoxyphenyl)methyl]ethanamine
CID 81382438
N-[(4-prop-2-enoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 43182769
(1R)-1-(2-methylphenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine
CID 28556156
(1R)-1-(furan-2-yl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine
CID 81402794
1-(3-bromophenyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine
CID 43426655
4-[[1-(3-bromophenyl)ethylamino]methyl]benzenesulfonamide
CID 43096431
(1S)-N-[(4-ethoxyphenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81364175
(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 81437241
1-phenyl-N-[(4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 63010555

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine?
The IUPAC name of 1-(3-bromophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine (CID 43426685) is 1-(3-bromophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 1-(3-bromophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine?
The canonical SMILES for 1-(3-bromophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine is C=CCOc1ccc(CNC(C)c2cccc(Br)c2)cc1.
What is the InChIKey of 1-(3-bromophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine?
The InChIKey is KSADMXPLBJWNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-3-11-21-18-9-7-15(8-10-18)13-20-14(2)16-5-4-6-17(19)12-16/h3-10,12,14,20H,1,11,13H2,2H3.
What are the key properties of 1-(3-bromophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine?
1-(3-bromophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine has a molecular weight of 346.27 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 43426685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).