1-(9-bromononyl)-4-ethylazepane

C17H34BrN — CID 105343800

IUPAC1-(9-bromononyl)-4-ethylazepane
SMILESCCC1CCCN(CCCCCCCCCBr)CC1
InChIInChI=1S/C17H34BrN/c1-2-17-11-10-15-19(16-12-17)14-9-7-5-3-4-6-8-13-18/h17H,2-16H2,1H3
InChIKeyOVZKEWUTQICKIQ-UHFFFAOYSA-N
MW332.37 g/mol
LogP5.62
Rot. Bonds10

About 1-(9-bromononyl)-4-ethylazepane

1-(9-bromononyl)-4-ethylazepane (PubChem CID 105343800) has the molecular formula C17H34BrN and a molecular weight of 332.37 g/mol. Its IUPAC name is 1-(9-bromononyl)-4-ethylazepane.

Molecular Properties

Compound Name1-(9-bromononyl)-4-ethylazepane
PubChem CID105343800
Molecular FormulaC17H34BrN
Molecular Weight332.37 g/mol
Exact Mass331.19
IUPAC Name1-(9-bromononyl)-4-ethylazepane
SMILESCCC1CCCN(CCCCCCCCCBr)CC1
InChIInChI=1S/C17H34BrN/c1-2-17-11-10-15-19(16-12-17)14-9-7-5-3-4-6-8-13-18/h17H,2-16H2,1H3
InChIKeyOVZKEWUTQICKIQ-UHFFFAOYSA-N
XLogP5.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.37
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(azetidin-1-yl)ethyl]-4-ethylazocane;ethane
CID 143029154
ethane;4-ethyl-1-(6-methylheptyl)piperidine
CID 170614915
1,4-diethylazepane
CID 67522864
4-ethyl-1-hexylpiperidine;formonitrile
CID 175874680
5-(4-ethylazepan-1-yl)-2,2-dimethylpentanoic acid
CID 65254850
3-ethyl-1-heptylpiperidine
CID 171569576
acetic acid;4-ethyl-1-hexylpiperidine
CID 175583898
acetic acid;1-dodecyl-4-ethylpiperidine
CID 175583863
4-(4-ethylazepan-1-yl)-N'-hydroxybutanimidamide
CID 77024693
5-(4-ethylazepan-1-yl)-2,2-dimethylpentanenitrile
CID 65257368
5-(4-ethylazepan-1-yl)-2,2-dimethylpentanethioamide
CID 65259797
3-(2-bromoethyl)-1-pentylpiperidine
CID 80690908

Frequently Asked Questions

What is the IUPAC name of 1-(9-bromononyl)-4-ethylazepane?
The IUPAC name of 1-(9-bromononyl)-4-ethylazepane (CID 105343800) is 1-(9-bromononyl)-4-ethylazepane.
What is the SMILES notation for 1-(9-bromononyl)-4-ethylazepane?
The canonical SMILES for 1-(9-bromononyl)-4-ethylazepane is CCC1CCCN(CCCCCCCCCBr)CC1.
What is the InChIKey of 1-(9-bromononyl)-4-ethylazepane?
The InChIKey is OVZKEWUTQICKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34BrN/c1-2-17-11-10-15-19(16-12-17)14-9-7-5-3-4-6-8-13-18/h17H,2-16H2,1H3.
What are the key properties of 1-(9-bromononyl)-4-ethylazepane?
1-(9-bromononyl)-4-ethylazepane has a molecular weight of 332.37 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-bromononyl)-4-ethylazepane is sourced from PubChem (CID 105343800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).