2-bromo-N-[(2,6-dimethylphenyl)methyl]prop-2-en-1-amine

C12H16BrN — CID 115897820

IUPAC2-bromo-N-[(2,6-dimethylphenyl)methyl]prop-2-en-1-amine
SMILESC=C(Br)CNCc1c(C)cccc1C
InChIInChI=1S/C12H16BrN/c1-9-5-4-6-10(2)12(9)8-14-7-11(3)13/h4-6,14H,3,7-8H2,1-2H3
InChIKeyIOKINICTMSMPKL-UHFFFAOYSA-N
MW254.17 g/mol
LogP3.30
Rot. Bonds4

About 2-bromo-N-[(2,6-dimethylphenyl)methyl]prop-2-en-1-amine

2-bromo-N-[(2,6-dimethylphenyl)methyl]prop-2-en-1-amine (PubChem CID 115897820) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is 2-bromo-N-[(2,6-dimethylphenyl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(2,6-dimethylphenyl)methyl]prop-2-en-1-amine
PubChem CID115897820
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Name2-bromo-N-[(2,6-dimethylphenyl)methyl]prop-2-en-1-amine
SMILESC=C(Br)CNCc1c(C)cccc1C
InChIInChI=1S/C12H16BrN/c1-9-5-4-6-10(2)12(9)8-14-7-11(3)13/h4-6,14H,3,7-8H2,1-2H3
InChIKeyIOKINICTMSMPKL-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2,6-dimethylphenyl)methyl]prop-2-en-1-amine?
The IUPAC name of 2-bromo-N-[(2,6-dimethylphenyl)methyl]prop-2-en-1-amine (CID 115897820) is 2-bromo-N-[(2,6-dimethylphenyl)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-bromo-N-[(2,6-dimethylphenyl)methyl]prop-2-en-1-amine?
The canonical SMILES for 2-bromo-N-[(2,6-dimethylphenyl)methyl]prop-2-en-1-amine is C=C(Br)CNCc1c(C)cccc1C.
What is the InChIKey of 2-bromo-N-[(2,6-dimethylphenyl)methyl]prop-2-en-1-amine?
The InChIKey is IOKINICTMSMPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN/c1-9-5-4-6-10(2)12(9)8-14-7-11(3)13/h4-6,14H,3,7-8H2,1-2H3.
What are the key properties of 2-bromo-N-[(2,6-dimethylphenyl)methyl]prop-2-en-1-amine?
2-bromo-N-[(2,6-dimethylphenyl)methyl]prop-2-en-1-amine has a molecular weight of 254.17 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2,6-dimethylphenyl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 115897820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).