1-(4-bromophenyl)-N-butylbut-3-en-1-amine

C14H20BrN — CID 177091582

IUPAC1-(4-bromophenyl)-N-butylbut-3-en-1-amine
SMILESC=CCC(NCCCC)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrN/c1-3-5-11-16-14(6-4-2)12-7-9-13(15)10-8-12/h4,7-10,14,16H,2-3,5-6,11H2,1H3
InChIKeyXZXJYAKVQKOXNQ-UHFFFAOYSA-N
MW282.23 g/mol
LogP4.46
Rot. Bonds7

About 1-(4-bromophenyl)-N-butylbut-3-en-1-amine

1-(4-bromophenyl)-N-butylbut-3-en-1-amine (PubChem CID 177091582) has the molecular formula C14H20BrN and a molecular weight of 282.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-butylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-butylbut-3-en-1-amine
PubChem CID177091582
Molecular FormulaC14H20BrN
Molecular Weight282.23 g/mol
Exact Mass281.08
IUPAC Name1-(4-bromophenyl)-N-butylbut-3-en-1-amine
SMILESC=CCC(NCCCC)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrN/c1-3-5-11-16-14(6-4-2)12-7-9-13(15)10-8-12/h4,7-10,14,16H,2-3,5-6,11H2,1H3
InChIKeyXZXJYAKVQKOXNQ-UHFFFAOYSA-N
XLogP4.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(6-bromonaphthalen-2-yl)-N-propylbut-3-en-1-amine
CID 115814812
1-(3,5-dibromophenyl)-N-propylbut-3-en-1-amine
CID 107973949
1-[4-(4-bromophenyl)phenyl]-N-propylpropan-1-amine
CID 63888912
1-(4-bromophenyl)-N-but-3-en-2-ylbut-3-en-1-amine
CID 101202887
N-ethyl-1-(4-propan-2-ylphenyl)but-3-en-1-amine
CID 61380125
1-(4-bromophenyl)-N-(3-propoxypropyl)propan-1-amine
CID 82941084
1-(6-bromonaphthalen-2-yl)-N-ethylbut-3-en-1-amine
CID 115814062
N-[(1R)-1-(4-bromophenyl)ethyl]nonan-1-amine
CID 81359555
4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline
CID 139240301
N-ethyl-1-(4-phenylphenyl)but-3-en-1-amine
CID 116660811
N-[1-(2-fluorophenyl)but-3-enyl]pentan-1-amine
CID 4711979
5-[1-(4-bromophenyl)propylamino]pentan-2-ol
CID 107270293

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-butylbut-3-en-1-amine?
The IUPAC name of 1-(4-bromophenyl)-N-butylbut-3-en-1-amine (CID 177091582) is 1-(4-bromophenyl)-N-butylbut-3-en-1-amine.
What is the SMILES notation for 1-(4-bromophenyl)-N-butylbut-3-en-1-amine?
The canonical SMILES for 1-(4-bromophenyl)-N-butylbut-3-en-1-amine is C=CCC(NCCCC)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-butylbut-3-en-1-amine?
The InChIKey is XZXJYAKVQKOXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN/c1-3-5-11-16-14(6-4-2)12-7-9-13(15)10-8-12/h4,7-10,14,16H,2-3,5-6,11H2,1H3.
What are the key properties of 1-(4-bromophenyl)-N-butylbut-3-en-1-amine?
1-(4-bromophenyl)-N-butylbut-3-en-1-amine has a molecular weight of 282.23 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-butylbut-3-en-1-amine is sourced from PubChem (CID 177091582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).