1-(2-ethylbutyl)-2,3,6,7-tetrahydroazepine

C12H23N — CID 145001252

IUPAC1-(2-ethylbutyl)-2,3,6,7-tetrahydroazepine
SMILESCCC(CC)CN1CCC=CCC1
InChIInChI=1S/C12H23N/c1-3-12(4-2)11-13-9-7-5-6-8-10-13/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyBNFZARNOERIHKU-UHFFFAOYSA-N
MW181.32 g/mol
LogP3.07
Rot. Bonds4

About 1-(2-ethylbutyl)-2,3,6,7-tetrahydroazepine

1-(2-ethylbutyl)-2,3,6,7-tetrahydroazepine (PubChem CID 145001252) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name1-(2-ethylbutyl)-2,3,6,7-tetrahydroazepine
PubChem CID145001252
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name1-(2-ethylbutyl)-2,3,6,7-tetrahydroazepine
SMILESCCC(CC)CN1CCC=CCC1
InChIInChI=1S/C12H23N/c1-3-12(4-2)11-13-9-7-5-6-8-10-13/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyBNFZARNOERIHKU-UHFFFAOYSA-N
XLogP3.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(3,6-dihydro-2H-pyridin-1-yl)-3-ethylhexan-1-amine
CID 114410592
[1-(2-ethylbutyl)-4-methylpiperidin-4-yl]methanol
CID 104695290
2-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-methylpentan-1-amine
CID 114410673
1-[2-(bromomethyl)butyl]-4-ethylpiperazine
CID 65000720
1-(2-ethylbutyl)-4-(1-methylcyclopropyl)piperidine
CID 162741753
3-bromo-1-(2-ethylbutyl)piperidine
CID 82923780
3-chloro-1-(2-ethylbutyl)piperidine
CID 82924534
2-[4-(2-ethylbutyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 82926646
2-[4-(2-ethylbutyl)piperazin-1-yl]propanoic acid
CID 65062556
1-[2-(nitrosomethyl)butyl]pyrrolidine
CID 89378111
4-[1-(2-ethylbutyl)piperidin-4-yl]morpholine
CID 39749745
[1-(2-ethylbutyl)piperidin-3-yl]methanol
CID 82931010

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-2,3,6,7-tetrahydroazepine?
The IUPAC name of 1-(2-ethylbutyl)-2,3,6,7-tetrahydroazepine (CID 145001252) is 1-(2-ethylbutyl)-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 1-(2-ethylbutyl)-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 1-(2-ethylbutyl)-2,3,6,7-tetrahydroazepine is CCC(CC)CN1CCC=CCC1.
What is the InChIKey of 1-(2-ethylbutyl)-2,3,6,7-tetrahydroazepine?
The InChIKey is BNFZARNOERIHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-3-12(4-2)11-13-9-7-5-6-8-10-13/h5-6,12H,3-4,7-11H2,1-2H3.
What are the key properties of 1-(2-ethylbutyl)-2,3,6,7-tetrahydroazepine?
1-(2-ethylbutyl)-2,3,6,7-tetrahydroazepine has a molecular weight of 181.32 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 145001252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).