1-(3-bromophenyl)-N,3-dimethylbut-3-en-2-amine

C12H16BrN — CID 79189739

IUPAC1-(3-bromophenyl)-N,3-dimethylbut-3-en-2-amine
SMILESC=C(C)C(Cc1cccc(Br)c1)NC
InChIInChI=1S/C12H16BrN/c1-9(2)12(14-3)8-10-5-4-6-11(13)7-10/h4-7,12,14H,1,8H2,2-3H3
InChIKeyLOHKMURNDWSAFS-UHFFFAOYSA-N
MW254.17 g/mol
LogP3.16
Rot. Bonds4

About 1-(3-bromophenyl)-N,3-dimethylbut-3-en-2-amine

1-(3-bromophenyl)-N,3-dimethylbut-3-en-2-amine (PubChem CID 79189739) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N,3-dimethylbut-3-en-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N,3-dimethylbut-3-en-2-amine
PubChem CID79189739
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Name1-(3-bromophenyl)-N,3-dimethylbut-3-en-2-amine
SMILESC=C(C)C(Cc1cccc(Br)c1)NC
InChIInChI=1S/C12H16BrN/c1-9(2)12(14-3)8-10-5-4-6-11(13)7-10/h4-7,12,14H,1,8H2,2-3H3
InChIKeyLOHKMURNDWSAFS-UHFFFAOYSA-N
XLogP3.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N,3-dimethylbut-3-en-2-amine?
The IUPAC name of 1-(3-bromophenyl)-N,3-dimethylbut-3-en-2-amine (CID 79189739) is 1-(3-bromophenyl)-N,3-dimethylbut-3-en-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)-N,3-dimethylbut-3-en-2-amine?
The canonical SMILES for 1-(3-bromophenyl)-N,3-dimethylbut-3-en-2-amine is C=C(C)C(Cc1cccc(Br)c1)NC.
What is the InChIKey of 1-(3-bromophenyl)-N,3-dimethylbut-3-en-2-amine?
The InChIKey is LOHKMURNDWSAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN/c1-9(2)12(14-3)8-10-5-4-6-11(13)7-10/h4-7,12,14H,1,8H2,2-3H3.
What are the key properties of 1-(3-bromophenyl)-N,3-dimethylbut-3-en-2-amine?
1-(3-bromophenyl)-N,3-dimethylbut-3-en-2-amine has a molecular weight of 254.17 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N,3-dimethylbut-3-en-2-amine is sourced from PubChem (CID 79189739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).