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

C7H10ClN3 — CID 170969572

IUPAC7-chloro-N,5-dimethyl-1,3-diazepin-5-amine
SMILESCNC1(C)C=NC=NC(Cl)=C1
InChIInChI=1S/C7H10ClN3/c1-7(9-2)3-6(8)11-5-10-4-7/h3-5,9H,1-2H3
InChIKeyPSCJKZPBZRMHRD-UHFFFAOYSA-N
MW171.63 g/mol
LogP1.16
Rot. Bonds1

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

7-chloro-N,5-dimethyl-1,3-diazepin-5-amine (PubChem CID 170969572) has the molecular formula C7H10ClN3 and a molecular weight of 171.63 g/mol. Its IUPAC name is 7-chloro-N,5-dimethyl-1,3-diazepin-5-amine.

Molecular Properties

Compound Name7-chloro-N,5-dimethyl-1,3-diazepin-5-amine
PubChem CID170969572
Molecular FormulaC7H10ClN3
Molecular Weight171.63 g/mol
Exact Mass171.06
IUPAC Name7-chloro-N,5-dimethyl-1,3-diazepin-5-amine
SMILESCNC1(C)C=NC=NC(Cl)=C1
InChIInChI=1S/C7H10ClN3/c1-7(9-2)3-6(8)11-5-10-4-7/h3-5,9H,1-2H3
InChIKeyPSCJKZPBZRMHRD-UHFFFAOYSA-N
XLogP1.16
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 51.16
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-N,5-dimethyl-1,3-diazepin-5-amine
CID 170969540
7-Chloro-2,5-dimethyl-1,3-diazepin-5-amine
CID 163419970
ethane;7-fluoro-N,5-dimethyl-1,3-diazepin-5-amine
CID 170969539
7-Chloro-5-methyl-1,3-diazepin-5-amine
CID 170969707

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N,5-dimethyl-1,3-diazepin-5-amine?
The IUPAC name of 7-chloro-N,5-dimethyl-1,3-diazepin-5-amine (CID 170969572) is 7-chloro-N,5-dimethyl-1,3-diazepin-5-amine.
What is the SMILES notation for 7-chloro-N,5-dimethyl-1,3-diazepin-5-amine?
The canonical SMILES for 7-chloro-N,5-dimethyl-1,3-diazepin-5-amine is CNC1(C)C=NC=NC(Cl)=C1.
What is the InChIKey of 7-chloro-N,5-dimethyl-1,3-diazepin-5-amine?
The InChIKey is PSCJKZPBZRMHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3/c1-7(9-2)3-6(8)11-5-10-4-7/h3-5,9H,1-2H3.
What are the key properties of 7-chloro-N,5-dimethyl-1,3-diazepin-5-amine?
7-chloro-N,5-dimethyl-1,3-diazepin-5-amine has a molecular weight of 171.63 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N,5-dimethyl-1,3-diazepin-5-amine is sourced from PubChem (CID 170969572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).