1-(3-bromo-4-ethoxyphenyl)heptan-1-amine

C15H24BrNO — CID 114752689

IUPAC1-(3-bromo-4-ethoxyphenyl)heptan-1-amine
SMILESCCCCCCC(N)c1ccc(OCC)c(Br)c1
InChIInChI=1S/C15H24BrNO/c1-3-5-6-7-8-14(17)12-9-10-15(18-4-2)13(16)11-12/h9-11,14H,3-8,17H2,1-2H3
InChIKeyBWNJERCAWPIYTR-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.82
Rot. Bonds8

About 1-(3-bromo-4-ethoxyphenyl)heptan-1-amine

1-(3-bromo-4-ethoxyphenyl)heptan-1-amine (PubChem CID 114752689) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is 1-(3-bromo-4-ethoxyphenyl)heptan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-ethoxyphenyl)heptan-1-amine
PubChem CID114752689
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC Name1-(3-bromo-4-ethoxyphenyl)heptan-1-amine
SMILESCCCCCCC(N)c1ccc(OCC)c(Br)c1
InChIInChI=1S/C15H24BrNO/c1-3-5-6-7-8-14(17)12-9-10-15(18-4-2)13(16)11-12/h9-11,14H,3-8,17H2,1-2H3
InChIKeyBWNJERCAWPIYTR-UHFFFAOYSA-N
XLogP4.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-ethoxyphenyl)nonan-1-amine
CID 104657385
1-(3-bromo-4-ethoxyphenyl)decan-1-amine
CID 104657345
2-bromo-4-(1-bromoheptyl)-1-ethoxybenzene
CID 114753725
1-(3-bromo-4-chlorophenyl)octan-1-amine
CID 115566673
1-(3-bromo-4-chlorophenyl)heptan-1-amine
CID 115566954
(1S)-1-(3,4-dibromophenyl)hexan-1-amine
CID 171235073
1-(3-bromo-4-ethoxyphenyl)pentan-1-ol
CID 104661010
ethyl 4-amino-4-(3-bromo-4-ethoxyphenyl)butanoate
CID 104658343
4-[(1R)-1-aminohexyl]-2-ethoxyphenol
CID 171200830
(1S)-1-(3-bromo-4-chlorophenyl)hexan-1-amine;hydrochloride
CID 171222559
1-(3-bromo-4-ethoxyphenyl)-3-methylpentan-1-amine
CID 114874622
1-(3-bromo-4-ethoxyphenyl)-2,3-dimethylbutan-1-amine
CID 113438055

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-ethoxyphenyl)heptan-1-amine?
The IUPAC name of 1-(3-bromo-4-ethoxyphenyl)heptan-1-amine (CID 114752689) is 1-(3-bromo-4-ethoxyphenyl)heptan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-ethoxyphenyl)heptan-1-amine?
The canonical SMILES for 1-(3-bromo-4-ethoxyphenyl)heptan-1-amine is CCCCCCC(N)c1ccc(OCC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-ethoxyphenyl)heptan-1-amine?
The InChIKey is BWNJERCAWPIYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-3-5-6-7-8-14(17)12-9-10-15(18-4-2)13(16)11-12/h9-11,14H,3-8,17H2,1-2H3.
What are the key properties of 1-(3-bromo-4-ethoxyphenyl)heptan-1-amine?
1-(3-bromo-4-ethoxyphenyl)heptan-1-amine has a molecular weight of 314.27 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-ethoxyphenyl)heptan-1-amine is sourced from PubChem (CID 114752689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).