6-chloro-3-ethyl-5-methyl-3H-azepin-2-amine

C9H13ClN2 — CID 126755987

IUPAC6-chloro-3-ethyl-5-methyl-3H-azepin-2-amine
SMILESCCC1C=C(C)C(Cl)=CN=C1N
InChIInChI=1S/C9H13ClN2/c1-3-7-4-6(2)8(10)5-12-9(7)11/h4-5,7H,3H2,1-2H3,(H2,11,12)
InChIKeyKLBRFNWTVYCKMN-UHFFFAOYSA-N
MW184.67 g/mol
LogP2.41
Rot. Bonds1

About 6-chloro-3-ethyl-5-methyl-3H-azepin-2-amine

6-chloro-3-ethyl-5-methyl-3H-azepin-2-amine (PubChem CID 126755987) has the molecular formula C9H13ClN2 and a molecular weight of 184.67 g/mol. Its IUPAC name is 6-chloro-3-ethyl-5-methyl-3H-azepin-2-amine.

Molecular Properties

Compound Name6-chloro-3-ethyl-5-methyl-3H-azepin-2-amine
PubChem CID126755987
Molecular FormulaC9H13ClN2
Molecular Weight184.67 g/mol
Exact Mass184.08
IUPAC Name6-chloro-3-ethyl-5-methyl-3H-azepin-2-amine
SMILESCCC1C=C(C)C(Cl)=CN=C1N
InChIInChI=1S/C9H13ClN2/c1-3-7-4-6(2)8(10)5-12-9(7)11/h4-5,7H,3H2,1-2H3,(H2,11,12)
InChIKeyKLBRFNWTVYCKMN-UHFFFAOYSA-N
XLogP2.41
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-5-methyl-6-(trifluoromethyl)-3H-azepin-2-amine
CID 126755985
3-ethyl-6-fluoro-5-methyl-3H-azepin-2-amine
CID 126755990
3-prop-2-enyl-3H-azepin-2-amine
CID 141023882
2-methyl-N'-[(1Z,3Z)-2-propan-2-ylpenta-1,3-dienyl]propanimidamide
CID 167293374

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-ethyl-5-methyl-3H-azepin-2-amine?
The IUPAC name of 6-chloro-3-ethyl-5-methyl-3H-azepin-2-amine (CID 126755987) is 6-chloro-3-ethyl-5-methyl-3H-azepin-2-amine.
What is the SMILES notation for 6-chloro-3-ethyl-5-methyl-3H-azepin-2-amine?
The canonical SMILES for 6-chloro-3-ethyl-5-methyl-3H-azepin-2-amine is CCC1C=C(C)C(Cl)=CN=C1N.
What is the InChIKey of 6-chloro-3-ethyl-5-methyl-3H-azepin-2-amine?
The InChIKey is KLBRFNWTVYCKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2/c1-3-7-4-6(2)8(10)5-12-9(7)11/h4-5,7H,3H2,1-2H3,(H2,11,12).
What are the key properties of 6-chloro-3-ethyl-5-methyl-3H-azepin-2-amine?
6-chloro-3-ethyl-5-methyl-3H-azepin-2-amine has a molecular weight of 184.67 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-ethyl-5-methyl-3H-azepin-2-amine is sourced from PubChem (CID 126755987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).