1-(3-bromo-4-methoxyphenyl)-N-prop-2-enylethane-1,2-diamine

C12H17BrN2O — CID 65383655

IUPAC1-(3-bromo-4-methoxyphenyl)-N-prop-2-enylethane-1,2-diamine
SMILESC=CCNC(CN)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H17BrN2O/c1-3-6-15-11(8-14)9-4-5-12(16-2)10(13)7-9/h3-5,7,11,15H,1,6,8,14H2,2H3
InChIKeyFZPLICWKKAVZAR-UHFFFAOYSA-N
MW285.19 g/mol
LogP2.23
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-N-prop-2-enylethane-1,2-diamine

1-(3-bromo-4-methoxyphenyl)-N-prop-2-enylethane-1,2-diamine (PubChem CID 65383655) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-prop-2-enylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-prop-2-enylethane-1,2-diamine
PubChem CID65383655
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-prop-2-enylethane-1,2-diamine
SMILESC=CCNC(CN)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H17BrN2O/c1-3-6-15-11(8-14)9-4-5-12(16-2)10(13)7-9/h3-5,7,11,15H,1,6,8,14H2,2H3
InChIKeyFZPLICWKKAVZAR-UHFFFAOYSA-N
XLogP2.23
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-[2-(diethylamino)ethyl]ethane-1,2-diamine
CID 65383976
4-[[2-amino-1-(3-bromo-4-methoxyphenyl)ethyl]amino]butan-1-ol
CID 106841472
1-(3,4-dimethoxyphenyl)-N-prop-2-enylpropan-1-amine
CID 43200540
1-(6-methoxy-3-pyridinyl)-N-prop-2-enylethane-1,2-diamine
CID 114937199
1-(2,4-dimethoxyphenyl)-N-prop-2-enylethane-1,2-diamine
CID 65382605
1-(3-methylphenyl)-N-prop-2-enylethane-1,2-diamine
CID 65382812
1-(3,4-dimethoxyphenyl)-N-ethylethane-1,2-diamine
CID 62066206
2-(3-bromo-4-methoxyphenyl)-2-cyclopropylethanamine
CID 82093055
1-(3-ethoxyphenyl)-N-prop-2-enylethane-1,2-diamine
CID 65383447
2-(3-bromo-4-methoxyphenyl)-2-ethoxyethanamine
CID 66072986
[1-(3-bromo-4-methoxyphenyl)-2-(oxan-4-yl)ethyl]hydrazine
CID 105298912
N-[1-(3-bromo-4-methoxyphenyl)-2-propan-2-yloxyethyl]propan-1-amine
CID 105013061

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-prop-2-enylethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-prop-2-enylethane-1,2-diamine (CID 65383655) is 1-(3-bromo-4-methoxyphenyl)-N-prop-2-enylethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-prop-2-enylethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-prop-2-enylethane-1,2-diamine is C=CCNC(CN)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-prop-2-enylethane-1,2-diamine?
The InChIKey is FZPLICWKKAVZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-3-6-15-11(8-14)9-4-5-12(16-2)10(13)7-9/h3-5,7,11,15H,1,6,8,14H2,2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-prop-2-enylethane-1,2-diamine?
1-(3-bromo-4-methoxyphenyl)-N-prop-2-enylethane-1,2-diamine has a molecular weight of 285.19 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-prop-2-enylethane-1,2-diamine is sourced from PubChem (CID 65383655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).