2-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]prop-2-en-1-amine

C12H20BrN — CID 103277074

IUPAC2-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]prop-2-en-1-amine
SMILESC=C(Br)CNCC1CC(C)=CC(C)C1
InChIInChI=1S/C12H20BrN/c1-9-4-10(2)6-12(5-9)8-14-7-11(3)13/h4,9,12,14H,3,5-8H2,1-2H3
InChIKeyFSBIWOPNZQPAGN-UHFFFAOYSA-N
MW258.20 g/mol
LogP3.48
Rot. Bonds4

About 2-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]prop-2-en-1-amine

2-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]prop-2-en-1-amine (PubChem CID 103277074) has the molecular formula C12H20BrN and a molecular weight of 258.20 g/mol. Its IUPAC name is 2-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]prop-2-en-1-amine
PubChem CID103277074
Molecular FormulaC12H20BrN
Molecular Weight258.20 g/mol
Exact Mass257.08
IUPAC Name2-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]prop-2-en-1-amine
SMILESC=C(Br)CNCC1CC(C)=CC(C)C1
InChIInChI=1S/C12H20BrN/c1-9-4-10(2)6-12(5-9)8-14-7-11(3)13/h4,9,12,14H,3,5-8H2,1-2H3
InChIKeyFSBIWOPNZQPAGN-UHFFFAOYSA-N
XLogP3.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 53.48
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

2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetic acid
CID 103276172
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]propan-1-amine
CID 103275920
1-cyclobutyl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]methanamine
CID 103276186
3-[[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]methyl]cyclopentan-1-ol
CID 106121040
ethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetate
CID 103276524
2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-1-pyrrolidin-1-ylethanone
CID 103277043
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 103277162
2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-N-(2-methylpropyl)acetamide
CID 103277041
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 103277023
1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 106899565
1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(4-fluorophenyl)methyl]methanamine
CID 103276026
2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethanesulfonamide
CID 103276204

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]prop-2-en-1-amine?
The IUPAC name of 2-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]prop-2-en-1-amine (CID 103277074) is 2-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for 2-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]prop-2-en-1-amine is C=C(Br)CNCC1CC(C)=CC(C)C1.
What is the InChIKey of 2-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]prop-2-en-1-amine?
The InChIKey is FSBIWOPNZQPAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN/c1-9-4-10(2)6-12(5-9)8-14-7-11(3)13/h4,9,12,14H,3,5-8H2,1-2H3.
What are the key properties of 2-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]prop-2-en-1-amine?
2-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]prop-2-en-1-amine has a molecular weight of 258.20 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 103277074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).