7-chloro-2,5-dimethyl-1,3-diazepin-5-amine

C7H10ClN3 — CID 163419970

IUPAC7-chloro-2,5-dimethyl-1,3-diazepin-5-amine
SMILESCC1=NC(Cl)=CC(C)(N)C=N1
InChIInChI=1S/C7H10ClN3/c1-5-10-4-7(2,9)3-6(8)11-5/h3-4H,9H2,1-2H3
InChIKeyAHQBMSJQUPTQRA-UHFFFAOYSA-N
MW171.63 g/mol
LogP1.29
Rot. Bonds

About 7-chloro-2,5-dimethyl-1,3-diazepin-5-amine

7-chloro-2,5-dimethyl-1,3-diazepin-5-amine (PubChem CID 163419970) has the molecular formula C7H10ClN3 and a molecular weight of 171.63 g/mol. Its IUPAC name is 7-chloro-2,5-dimethyl-1,3-diazepin-5-amine.

Molecular Properties

Compound Name7-chloro-2,5-dimethyl-1,3-diazepin-5-amine
PubChem CID163419970
Molecular FormulaC7H10ClN3
Molecular Weight171.63 g/mol
Exact Mass171.06
IUPAC Name7-chloro-2,5-dimethyl-1,3-diazepin-5-amine
SMILESCC1=NC(Cl)=CC(C)(N)C=N1
InChIInChI=1S/C7H10ClN3/c1-5-10-4-7(2,9)3-6(8)11-5/h3-4H,9H2,1-2H3
InChIKeyAHQBMSJQUPTQRA-UHFFFAOYSA-N
XLogP1.29
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

7-Fluoro-5-methyl-1,3-diazepin-5-amine
CID 170969859
5-Methyl-1,3-diazepin-5-amine
CID 139400361
2,5-Dimethyl-1,3-diazepin-5-amine
CID 143013600
N-(2,7-dichloro-5-methyl-1,3-diazepin-5-yl)methanimine
CID 164063591
7-chloro-N,5-dimethyl-1,3-diazepin-5-amine
CID 170969572
7-Chloro-5-methyl-1,3-diazepin-5-amine
CID 170969707

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,5-dimethyl-1,3-diazepin-5-amine?
The IUPAC name of 7-chloro-2,5-dimethyl-1,3-diazepin-5-amine (CID 163419970) is 7-chloro-2,5-dimethyl-1,3-diazepin-5-amine.
What is the SMILES notation for 7-chloro-2,5-dimethyl-1,3-diazepin-5-amine?
The canonical SMILES for 7-chloro-2,5-dimethyl-1,3-diazepin-5-amine is CC1=NC(Cl)=CC(C)(N)C=N1.
What is the InChIKey of 7-chloro-2,5-dimethyl-1,3-diazepin-5-amine?
The InChIKey is AHQBMSJQUPTQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3/c1-5-10-4-7(2,9)3-6(8)11-5/h3-4H,9H2,1-2H3.
What are the key properties of 7-chloro-2,5-dimethyl-1,3-diazepin-5-amine?
7-chloro-2,5-dimethyl-1,3-diazepin-5-amine has a molecular weight of 171.63 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,5-dimethyl-1,3-diazepin-5-amine is sourced from PubChem (CID 163419970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).