3-(bromomethyl)-N-prop-2-enylaniline

C10H12BrN — CID 91103507

IUPAC3-(bromomethyl)-N-prop-2-enylaniline
SMILESC=CCNc1cccc(CBr)c1
InChIInChI=1S/C10H12BrN/c1-2-6-12-10-5-3-4-9(7-10)8-11/h2-5,7,12H,1,6,8H2
InChIKeySDIFCZIGMVWUCQ-UHFFFAOYSA-N
MW226.12 g/mol
LogP3.18
Rot. Bonds4

About 3-(bromomethyl)-N-prop-2-enylaniline

3-(bromomethyl)-N-prop-2-enylaniline (PubChem CID 91103507) has the molecular formula C10H12BrN and a molecular weight of 226.12 g/mol. Its IUPAC name is 3-(bromomethyl)-N-prop-2-enylaniline.

Molecular Properties

Compound Name3-(bromomethyl)-N-prop-2-enylaniline
PubChem CID91103507
Molecular FormulaC10H12BrN
Molecular Weight226.12 g/mol
Exact Mass225.02
IUPAC Name3-(bromomethyl)-N-prop-2-enylaniline
SMILESC=CCNc1cccc(CBr)c1
InChIInChI=1S/C10H12BrN/c1-2-6-12-10-5-3-4-9(7-10)8-11/h2-5,7,12H,1,6,8H2
InChIKeySDIFCZIGMVWUCQ-UHFFFAOYSA-N
XLogP3.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-N-propylaniline
CID 166487447
3-tert-butyl-N-prop-2-enylaniline
CID 171478062
N,N'-diphenylbut-2-ene-1,4-diamine;ethane;N-prop-2-enylaniline
CID 159867167
3-(bromomethyl)-N-methylaniline
CID 147410245
3-N-(4-tert-butylphenyl)-1-N-prop-2-enylbenzene-1,3-diamine
CID 167385074
3-cyclobutyl-N-prop-2-enylaniline
CID 130609398
3-(5-bromopyrimidin-2-yl)oxy-N-prop-2-enylaniline
CID 122135370
4-N-(3-bromophenyl)-6-N-[3-(prop-2-enylamino)phenyl]pyrimidine-4,6-diamine
CID 151427006
[3-(3-methylbut-2-enylamino)phenyl]methanol
CID 131065051
N,4-bis(prop-2-enyl)aniline
CID 68976817
N-[(E)-but-2-enyl]-3-(chloromethyl)aniline
CID 107897692
1,3-bis(bromomethyl)benzene;1,3-bis(prop-2-enoxymethyl)benzene;prop-2-en-1-ol
CID 157371082

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-N-prop-2-enylaniline?
The IUPAC name of 3-(bromomethyl)-N-prop-2-enylaniline (CID 91103507) is 3-(bromomethyl)-N-prop-2-enylaniline.
What is the SMILES notation for 3-(bromomethyl)-N-prop-2-enylaniline?
The canonical SMILES for 3-(bromomethyl)-N-prop-2-enylaniline is C=CCNc1cccc(CBr)c1.
What is the InChIKey of 3-(bromomethyl)-N-prop-2-enylaniline?
The InChIKey is SDIFCZIGMVWUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN/c1-2-6-12-10-5-3-4-9(7-10)8-11/h2-5,7,12H,1,6,8H2.
What are the key properties of 3-(bromomethyl)-N-prop-2-enylaniline?
3-(bromomethyl)-N-prop-2-enylaniline has a molecular weight of 226.12 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-N-prop-2-enylaniline is sourced from PubChem (CID 91103507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).