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

C11H18ClN3 — CID 126756001

IUPAC6-chloro-3-ethyl-5-N-propan-2-yl-3H-azepine-2,5-diamine
SMILESCCC1C=C(NC(C)C)C(Cl)=CN=C1N
InChIInChI=1S/C11H18ClN3/c1-4-8-5-10(15-7(2)3)9(12)6-14-11(8)13/h5-8,15H,4H2,1-3H3,(H2,13,14)
InChIKeyUJRWDYYKCNJBFG-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.35
Rot. Bonds3

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

6-chloro-3-ethyl-5-N-propan-2-yl-3H-azepine-2,5-diamine (PubChem CID 126756001) has the molecular formula C11H18ClN3 and a molecular weight of 227.74 g/mol. Its IUPAC name is 6-chloro-3-ethyl-5-N-propan-2-yl-3H-azepine-2,5-diamine.

Molecular Properties

Compound Name6-chloro-3-ethyl-5-N-propan-2-yl-3H-azepine-2,5-diamine
PubChem CID126756001
Molecular FormulaC11H18ClN3
Molecular Weight227.74 g/mol
Exact Mass227.12
IUPAC Name6-chloro-3-ethyl-5-N-propan-2-yl-3H-azepine-2,5-diamine
SMILESCCC1C=C(NC(C)C)C(Cl)=CN=C1N
InChIInChI=1S/C11H18ClN3/c1-4-8-5-10(15-7(2)3)9(12)6-14-11(8)13/h5-8,15H,4H2,1-3H3,(H2,13,14)
InChIKeyUJRWDYYKCNJBFG-UHFFFAOYSA-N
XLogP2.35
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-ethyl-5-N-propan-2-yl-3H-azepine-2,5-diamine?
The IUPAC name of 6-chloro-3-ethyl-5-N-propan-2-yl-3H-azepine-2,5-diamine (CID 126756001) is 6-chloro-3-ethyl-5-N-propan-2-yl-3H-azepine-2,5-diamine.
What is the SMILES notation for 6-chloro-3-ethyl-5-N-propan-2-yl-3H-azepine-2,5-diamine?
The canonical SMILES for 6-chloro-3-ethyl-5-N-propan-2-yl-3H-azepine-2,5-diamine is CCC1C=C(NC(C)C)C(Cl)=CN=C1N.
What is the InChIKey of 6-chloro-3-ethyl-5-N-propan-2-yl-3H-azepine-2,5-diamine?
The InChIKey is UJRWDYYKCNJBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3/c1-4-8-5-10(15-7(2)3)9(12)6-14-11(8)13/h5-8,15H,4H2,1-3H3,(H2,13,14).
What are the key properties of 6-chloro-3-ethyl-5-N-propan-2-yl-3H-azepine-2,5-diamine?
6-chloro-3-ethyl-5-N-propan-2-yl-3H-azepine-2,5-diamine has a molecular weight of 227.74 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-ethyl-5-N-propan-2-yl-3H-azepine-2,5-diamine is sourced from PubChem (CID 126756001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).