5-N-butan-2-yl-6-chloro-3-ethyl-3H-azepine-2,5-diamine

C12H20ClN3 — CID 166882890

IUPAC5-N-butan-2-yl-6-chloro-3-ethyl-3H-azepine-2,5-diamine
SMILESCCC(C)NC1=CC(CC)C(N)=NC=C1Cl
InChIInChI=1S/C12H20ClN3/c1-4-8(3)16-11-6-9(5-2)12(14)15-7-10(11)13/h6-9,16H,4-5H2,1-3H3,(H2,14,15)
InChIKeyOKWZHJQYTPFUFC-UHFFFAOYSA-N
MW241.77 g/mol
LogP2.74
Rot. Bonds4

About 5-N-butan-2-yl-6-chloro-3-ethyl-3H-azepine-2,5-diamine

5-N-butan-2-yl-6-chloro-3-ethyl-3H-azepine-2,5-diamine (PubChem CID 166882890) has the molecular formula C12H20ClN3 and a molecular weight of 241.77 g/mol. Its IUPAC name is 5-N-butan-2-yl-6-chloro-3-ethyl-3H-azepine-2,5-diamine.

Molecular Properties

Compound Name5-N-butan-2-yl-6-chloro-3-ethyl-3H-azepine-2,5-diamine
PubChem CID166882890
Molecular FormulaC12H20ClN3
Molecular Weight241.77 g/mol
Exact Mass241.13
IUPAC Name5-N-butan-2-yl-6-chloro-3-ethyl-3H-azepine-2,5-diamine
SMILESCCC(C)NC1=CC(CC)C(N)=NC=C1Cl
InChIInChI=1S/C12H20ClN3/c1-4-8(3)16-11-6-9(5-2)12(14)15-7-10(11)13/h6-9,16H,4-5H2,1-3H3,(H2,14,15)
InChIKeyOKWZHJQYTPFUFC-UHFFFAOYSA-N
XLogP2.74
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-N-butan-2-yl-6-chloro-3-ethyl-3H-azepine-2,5-diamine?
The IUPAC name of 5-N-butan-2-yl-6-chloro-3-ethyl-3H-azepine-2,5-diamine (CID 166882890) is 5-N-butan-2-yl-6-chloro-3-ethyl-3H-azepine-2,5-diamine.
What is the SMILES notation for 5-N-butan-2-yl-6-chloro-3-ethyl-3H-azepine-2,5-diamine?
The canonical SMILES for 5-N-butan-2-yl-6-chloro-3-ethyl-3H-azepine-2,5-diamine is CCC(C)NC1=CC(CC)C(N)=NC=C1Cl.
What is the InChIKey of 5-N-butan-2-yl-6-chloro-3-ethyl-3H-azepine-2,5-diamine?
The InChIKey is OKWZHJQYTPFUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3/c1-4-8(3)16-11-6-9(5-2)12(14)15-7-10(11)13/h6-9,16H,4-5H2,1-3H3,(H2,14,15).
What are the key properties of 5-N-butan-2-yl-6-chloro-3-ethyl-3H-azepine-2,5-diamine?
5-N-butan-2-yl-6-chloro-3-ethyl-3H-azepine-2,5-diamine has a molecular weight of 241.77 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-butan-2-yl-6-chloro-3-ethyl-3H-azepine-2,5-diamine is sourced from PubChem (CID 166882890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).