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

C17H28BrNO — CID 104657385

IUPAC1-(3-bromo-4-ethoxyphenyl)nonan-1-amine
SMILESCCCCCCCCC(N)c1ccc(OCC)c(Br)c1
InChIInChI=1S/C17H28BrNO/c1-3-5-6-7-8-9-10-16(19)14-11-12-17(20-4-2)15(18)13-14/h11-13,16H,3-10,19H2,1-2H3
InChIKeyRVKGGEKBPYOEAX-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.60
Rot. Bonds10

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

1-(3-bromo-4-ethoxyphenyl)nonan-1-amine (PubChem CID 104657385) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 1-(3-bromo-4-ethoxyphenyl)nonan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-ethoxyphenyl)nonan-1-amine
PubChem CID104657385
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name1-(3-bromo-4-ethoxyphenyl)nonan-1-amine
SMILESCCCCCCCCC(N)c1ccc(OCC)c(Br)c1
InChIInChI=1S/C17H28BrNO/c1-3-5-6-7-8-9-10-16(19)14-11-12-17(20-4-2)15(18)13-14/h11-13,16H,3-10,19H2,1-2H3
InChIKeyRVKGGEKBPYOEAX-UHFFFAOYSA-N
XLogP5.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.60
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)heptan-1-amine
CID 114752689
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)nonan-1-amine?
The IUPAC name of 1-(3-bromo-4-ethoxyphenyl)nonan-1-amine (CID 104657385) is 1-(3-bromo-4-ethoxyphenyl)nonan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-ethoxyphenyl)nonan-1-amine?
The canonical SMILES for 1-(3-bromo-4-ethoxyphenyl)nonan-1-amine is CCCCCCCCC(N)c1ccc(OCC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-ethoxyphenyl)nonan-1-amine?
The InChIKey is RVKGGEKBPYOEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-3-5-6-7-8-9-10-16(19)14-11-12-17(20-4-2)15(18)13-14/h11-13,16H,3-10,19H2,1-2H3.
What are the key properties of 1-(3-bromo-4-ethoxyphenyl)nonan-1-amine?
1-(3-bromo-4-ethoxyphenyl)nonan-1-amine has a molecular weight of 342.32 g/mol, XLogP of 5.60, 10 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)nonan-1-amine is sourced from PubChem (CID 104657385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).