1-(2,5-dibromophenyl)-3-methyl-N-propylbut-3-en-1-amine

C14H19Br2N — CID 105003992

IUPAC1-(2,5-dibromophenyl)-3-methyl-N-propylbut-3-en-1-amine
SMILESC=C(C)CC(NCCC)c1cc(Br)ccc1Br
InChIInChI=1S/C14H19Br2N/c1-4-7-17-14(8-10(2)3)12-9-11(15)5-6-13(12)16/h5-6,9,14,17H,2,4,7-8H2,1,3H3
InChIKeyUCKVQZPWSPMOKX-UHFFFAOYSA-N
MW361.12 g/mol
LogP5.22
Rot. Bonds6

About 1-(2,5-dibromophenyl)-3-methyl-N-propylbut-3-en-1-amine

1-(2,5-dibromophenyl)-3-methyl-N-propylbut-3-en-1-amine (PubChem CID 105003992) has the molecular formula C14H19Br2N and a molecular weight of 361.12 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)-3-methyl-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)-3-methyl-N-propylbut-3-en-1-amine
PubChem CID105003992
Molecular FormulaC14H19Br2N
Molecular Weight361.12 g/mol
Exact Mass358.99
IUPAC Name1-(2,5-dibromophenyl)-3-methyl-N-propylbut-3-en-1-amine
SMILESC=C(C)CC(NCCC)c1cc(Br)ccc1Br
InChIInChI=1S/C14H19Br2N/c1-4-7-17-14(8-10(2)3)12-9-11(15)5-6-13(12)16/h5-6,9,14,17H,2,4,7-8H2,1,3H3
InChIKeyUCKVQZPWSPMOKX-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.12
LogP ≤ 55.22
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

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine
CID 79177611
1-(2,5-dibromophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105024009
1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 105004182
1-(4-bromo-2-chlorophenyl)-N-ethyl-3-methylbut-3-en-1-amine
CID 105003781
1-(2,5-dibromophenyl)-4-ethylsulfonyl-N-propylbutan-1-amine
CID 115865316
1-(4-bromo-2-methylphenyl)-4-methyl-N-propylpent-4-en-1-amine
CID 105039445
(1S)-1-(2,5-dibromophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171235050
1-(2-iodophenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 105003795
1-(4-bromo-2-fluorophenyl)-4-methyl-N-propylpent-4-en-1-amine
CID 114906796
N-[1-(2,5-dibromophenyl)-2-(furan-3-yl)ethyl]propan-1-amine
CID 105029882
1-(2-tert-butylphenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 105004229
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylidene-N-propylpentan-1-amine
CID 66037329

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)-3-methyl-N-propylbut-3-en-1-amine?
The IUPAC name of 1-(2,5-dibromophenyl)-3-methyl-N-propylbut-3-en-1-amine (CID 105003992) is 1-(2,5-dibromophenyl)-3-methyl-N-propylbut-3-en-1-amine.
What is the SMILES notation for 1-(2,5-dibromophenyl)-3-methyl-N-propylbut-3-en-1-amine?
The canonical SMILES for 1-(2,5-dibromophenyl)-3-methyl-N-propylbut-3-en-1-amine is C=C(C)CC(NCCC)c1cc(Br)ccc1Br.
What is the InChIKey of 1-(2,5-dibromophenyl)-3-methyl-N-propylbut-3-en-1-amine?
The InChIKey is UCKVQZPWSPMOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2N/c1-4-7-17-14(8-10(2)3)12-9-11(15)5-6-13(12)16/h5-6,9,14,17H,2,4,7-8H2,1,3H3.
What are the key properties of 1-(2,5-dibromophenyl)-3-methyl-N-propylbut-3-en-1-amine?
1-(2,5-dibromophenyl)-3-methyl-N-propylbut-3-en-1-amine has a molecular weight of 361.12 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromophenyl)-3-methyl-N-propylbut-3-en-1-amine is sourced from PubChem (CID 105003992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).