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

C13H18BrN — CID 79190724

IUPAC1-(3-bromophenyl)-2-methyl-N-propylprop-2-en-1-amine
SMILESC=C(C)C(NCCC)c1cccc(Br)c1
InChIInChI=1S/C13H18BrN/c1-4-8-15-13(10(2)3)11-6-5-7-12(14)9-11/h5-7,9,13,15H,2,4,8H2,1,3H3
InChIKeyVZIFQEMOTNSMQC-UHFFFAOYSA-N
MW268.20 g/mol
LogP4.07
Rot. Bonds5

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

1-(3-bromophenyl)-2-methyl-N-propylprop-2-en-1-amine (PubChem CID 79190724) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-methyl-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-methyl-N-propylprop-2-en-1-amine
PubChem CID79190724
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC Name1-(3-bromophenyl)-2-methyl-N-propylprop-2-en-1-amine
SMILESC=C(C)C(NCCC)c1cccc(Br)c1
InChIInChI=1S/C13H18BrN/c1-4-8-15-13(10(2)3)11-6-5-7-12(14)9-11/h5-7,9,13,15H,2,4,8H2,1,3H3
InChIKeyVZIFQEMOTNSMQC-UHFFFAOYSA-N
XLogP4.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 54.07
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-(3-bromo-4-methoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 105005152
1-(5-bromothiophen-3-yl)-2-methyl-N-propylprop-2-en-1-amine
CID 105163785
1-(4-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 105005047
2-methyl-1-(2-methyl-4-pyridinyl)-N-propylprop-2-en-1-amine
CID 106755556
1-(3-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 105005563
1-(2,6-dimethyl-4-pyridinyl)-2-methyl-N-propylprop-2-en-1-amine
CID 107504040
1-(3-bromophenyl)-N-propylbut-3-yn-1-amine
CID 62235331
1-(6-bromonaphthalen-2-yl)-N-ethyl-2-methylprop-2-en-1-amine
CID 105005145
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methyl-N-propylprop-2-en-1-amine
CID 105005621
1-(3-bromophenyl)sulfanyl-4-methyl-N-propylpent-4-en-2-amine
CID 79184974
1-(3-bromophenyl)-N-propyldecan-1-amine
CID 63413098
N-[1-(3-bromophenyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 60818147

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-methyl-N-propylprop-2-en-1-amine?
The IUPAC name of 1-(3-bromophenyl)-2-methyl-N-propylprop-2-en-1-amine (CID 79190724) is 1-(3-bromophenyl)-2-methyl-N-propylprop-2-en-1-amine.
What is the SMILES notation for 1-(3-bromophenyl)-2-methyl-N-propylprop-2-en-1-amine?
The canonical SMILES for 1-(3-bromophenyl)-2-methyl-N-propylprop-2-en-1-amine is C=C(C)C(NCCC)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-methyl-N-propylprop-2-en-1-amine?
The InChIKey is VZIFQEMOTNSMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN/c1-4-8-15-13(10(2)3)11-6-5-7-12(14)9-11/h5-7,9,13,15H,2,4,8H2,1,3H3.
What are the key properties of 1-(3-bromophenyl)-2-methyl-N-propylprop-2-en-1-amine?
1-(3-bromophenyl)-2-methyl-N-propylprop-2-en-1-amine has a molecular weight of 268.20 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-methyl-N-propylprop-2-en-1-amine is sourced from PubChem (CID 79190724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).