1-(2-bromophenyl)-3-methyl-N-propylbut-3-en-2-amine

C14H20BrN — CID 79190752

IUPAC1-(2-bromophenyl)-3-methyl-N-propylbut-3-en-2-amine
SMILESC=C(C)C(Cc1ccccc1Br)NCCC
InChIInChI=1S/C14H20BrN/c1-4-9-16-14(11(2)3)10-12-7-5-6-8-13(12)15/h5-8,14,16H,2,4,9-10H2,1,3H3
InChIKeyWQBOBEOZCJHSSL-UHFFFAOYSA-N
MW282.22 g/mol
LogP3.94
Rot. Bonds6

About 1-(2-bromophenyl)-3-methyl-N-propylbut-3-en-2-amine

1-(2-bromophenyl)-3-methyl-N-propylbut-3-en-2-amine (PubChem CID 79190752) has the molecular formula C14H20BrN and a molecular weight of 282.22 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-methyl-N-propylbut-3-en-2-amine.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-methyl-N-propylbut-3-en-2-amine
PubChem CID79190752
Molecular FormulaC14H20BrN
Molecular Weight282.22 g/mol
Exact Mass281.08
IUPAC Name1-(2-bromophenyl)-3-methyl-N-propylbut-3-en-2-amine
SMILESC=C(C)C(Cc1ccccc1Br)NCCC
InChIInChI=1S/C14H20BrN/c1-4-9-16-14(11(2)3)10-12-7-5-6-8-13(12)15/h5-8,14,16H,2,4,9-10H2,1,3H3
InChIKeyWQBOBEOZCJHSSL-UHFFFAOYSA-N
XLogP3.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 53.94
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

3-methyl-1-phenyl-N-propylbut-3-en-2-amine
CID 79191049
1-(2-bromophenyl)-3-phenyl-N-propylpropan-2-amine
CID 60817947
1-(2-bromophenyl)-3-(2-fluorophenyl)-N-propylpropan-2-amine
CID 63417230
N-[2-(2-bromophenyl)-1-(4-bromophenyl)ethyl]propan-1-amine
CID 60817936
N-[2-(2-bromophenyl)-1-(furan-2-yl)ethyl]propan-1-amine
CID 55104076
3-methyl-N-propyl-1-pyridin-3-ylbut-3-en-2-amine
CID 79190636
1-(2-bromophenyl)-N-ethyl-5-methylhex-5-en-2-amine
CID 114474584
N-[2-(2-bromophenyl)-1-(2-methyloxolan-3-yl)ethyl]propan-1-amine
CID 115787438
N-[2-(2-bromophenyl)-1-(2,6-dimethyl-4-pyridinyl)ethyl]propan-1-amine
CID 107504146
N-[2-(2-bromophenyl)-1-(oxan-4-yl)ethyl]propan-1-amine
CID 63936289
(2R)-1-(2-bromophenyl)pentan-2-ol
CID 93312348
N-[2-(2-bromophenyl)-1-(3-fluorophenyl)ethyl]propan-1-amine
CID 60819665

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-methyl-N-propylbut-3-en-2-amine?
The IUPAC name of 1-(2-bromophenyl)-3-methyl-N-propylbut-3-en-2-amine (CID 79190752) is 1-(2-bromophenyl)-3-methyl-N-propylbut-3-en-2-amine.
What is the SMILES notation for 1-(2-bromophenyl)-3-methyl-N-propylbut-3-en-2-amine?
The canonical SMILES for 1-(2-bromophenyl)-3-methyl-N-propylbut-3-en-2-amine is C=C(C)C(Cc1ccccc1Br)NCCC.
What is the InChIKey of 1-(2-bromophenyl)-3-methyl-N-propylbut-3-en-2-amine?
The InChIKey is WQBOBEOZCJHSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN/c1-4-9-16-14(11(2)3)10-12-7-5-6-8-13(12)15/h5-8,14,16H,2,4,9-10H2,1,3H3.
What are the key properties of 1-(2-bromophenyl)-3-methyl-N-propylbut-3-en-2-amine?
1-(2-bromophenyl)-3-methyl-N-propylbut-3-en-2-amine has a molecular weight of 282.22 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-methyl-N-propylbut-3-en-2-amine is sourced from PubChem (CID 79190752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).