1-(6-bromonaphthalen-2-yl)-N-propylbut-3-en-1-amine

C17H20BrN — CID 115814812

IUPAC1-(6-bromonaphthalen-2-yl)-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C17H20BrN/c1-3-5-17(19-10-4-2)15-7-6-14-12-16(18)9-8-13(14)11-15/h3,6-9,11-12,17,19H,1,4-5,10H2,2H3
InChIKeyZHFZEXNVEJBGBU-UHFFFAOYSA-N
MW318.26 g/mol
LogP5.22
Rot. Bonds6

About 1-(6-bromonaphthalen-2-yl)-N-propylbut-3-en-1-amine

1-(6-bromonaphthalen-2-yl)-N-propylbut-3-en-1-amine (PubChem CID 115814812) has the molecular formula C17H20BrN and a molecular weight of 318.26 g/mol. Its IUPAC name is 1-(6-bromonaphthalen-2-yl)-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(6-bromonaphthalen-2-yl)-N-propylbut-3-en-1-amine
PubChem CID115814812
Molecular FormulaC17H20BrN
Molecular Weight318.26 g/mol
Exact Mass317.08
IUPAC Name1-(6-bromonaphthalen-2-yl)-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C17H20BrN/c1-3-5-17(19-10-4-2)15-7-6-14-12-16(18)9-8-13(14)11-15/h3,6-9,11-12,17,19H,1,4-5,10H2,2H3
InChIKeyZHFZEXNVEJBGBU-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.26
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-(6-bromonaphthalen-2-yl)-N-ethylbut-3-en-1-amine
CID 115814062
1-(3,5-dibromophenyl)-N-propylbut-3-en-1-amine
CID 107973949
1-(4-bromophenyl)-N-butylbut-3-en-1-amine
CID 177091582
1-(2,3-dihydro-1H-inden-5-yl)-N-propylbut-3-en-1-amine
CID 115814837
1-(3,4-diethoxyphenyl)-N-propylbut-3-en-1-amine
CID 116660997
1-(2,6-dimethyl-4-pyridinyl)-N-propylbut-3-en-1-amine
CID 107503998
1-(5-methylfuran-3-yl)-N-propylbut-3-en-1-amine
CID 115814330
1-(2-methyl-4-pyridinyl)-N-propylbut-3-en-1-amine
CID 106754991
1-[3-(difluoromethoxy)phenyl]-N-propylbut-3-en-1-amine
CID 115814659
1-(3,5-dichlorophenyl)-N-propylbut-3-en-1-amine
CID 115815027
1-(6-bromonaphthalen-2-yl)-N-ethylpentan-1-amine
CID 115832663
1-(3-bromofuran-2-yl)-N-propylbut-3-en-1-amine
CID 116660927

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromonaphthalen-2-yl)-N-propylbut-3-en-1-amine?
The IUPAC name of 1-(6-bromonaphthalen-2-yl)-N-propylbut-3-en-1-amine (CID 115814812) is 1-(6-bromonaphthalen-2-yl)-N-propylbut-3-en-1-amine.
What is the SMILES notation for 1-(6-bromonaphthalen-2-yl)-N-propylbut-3-en-1-amine?
The canonical SMILES for 1-(6-bromonaphthalen-2-yl)-N-propylbut-3-en-1-amine is C=CCC(NCCC)c1ccc2cc(Br)ccc2c1.
What is the InChIKey of 1-(6-bromonaphthalen-2-yl)-N-propylbut-3-en-1-amine?
The InChIKey is ZHFZEXNVEJBGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN/c1-3-5-17(19-10-4-2)15-7-6-14-12-16(18)9-8-13(14)11-15/h3,6-9,11-12,17,19H,1,4-5,10H2,2H3.
What are the key properties of 1-(6-bromonaphthalen-2-yl)-N-propylbut-3-en-1-amine?
1-(6-bromonaphthalen-2-yl)-N-propylbut-3-en-1-amine has a molecular weight of 318.26 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-(6-bromonaphthalen-2-yl)-N-propylbut-3-en-1-amine is sourced from PubChem (CID 115814812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).