2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C12H24N2 — CID 15887952

IUPAC2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCC(CC)CC1CCCCC(N)=N1
InChIInChI=1S/C12H24N2/c1-3-10(4-2)9-11-7-5-6-8-12(13)14-11/h10-11H,3-9H2,1-2H3,(H2,13,14)
InChIKeyOJPFBTWGXRGXAP-UHFFFAOYSA-N
MW196.34 g/mol
LogP3.11
Rot. Bonds4

About 2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 15887952) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is 2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound Name2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID15887952
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Name2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCC(CC)CC1CCCCC(N)=N1
InChIInChI=1S/C12H24N2/c1-3-10(4-2)9-11-7-5-6-8-12(13)14-11/h10-11H,3-9H2,1-2H3,(H2,13,14)
InChIKeyOJPFBTWGXRGXAP-UHFFFAOYSA-N
XLogP3.11
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of 2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 15887952) is 2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for 2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for 2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is CCC(CC)CC1CCCCC(N)=N1.
What is the InChIKey of 2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is OJPFBTWGXRGXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2/c1-3-10(4-2)9-11-7-5-6-8-12(13)14-11/h10-11H,3-9H2,1-2H3,(H2,13,14).
What are the key properties of 2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 196.34 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 15887952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).