8-methyl-9,9a-dihydro-1H-2,4-benzodiazepin-5-amine

C10H13N3 — CID 162030854

IUPAC8-methyl-9,9a-dihydro-1H-2,4-benzodiazepin-5-amine
SMILESCC1=CC=C2C(N)=NC=NCC2C1
InChIInChI=1S/C10H13N3/c1-7-2-3-9-8(4-7)5-12-6-13-10(9)11/h2-3,6,8H,4-5H2,1H3,(H2,11,12,13)
InChIKeyYVZUEYZFKHPYMA-UHFFFAOYSA-N
MW175.24 g/mol
LogP1.28
Rot. Bonds

About 8-methyl-9,9a-dihydro-1H-2,4-benzodiazepin-5-amine

8-methyl-9,9a-dihydro-1H-2,4-benzodiazepin-5-amine (PubChem CID 162030854) has the molecular formula C10H13N3 and a molecular weight of 175.24 g/mol. Its IUPAC name is 8-methyl-9,9a-dihydro-1H-2,4-benzodiazepin-5-amine.

Molecular Properties

Compound Name8-methyl-9,9a-dihydro-1H-2,4-benzodiazepin-5-amine
PubChem CID162030854
Molecular FormulaC10H13N3
Molecular Weight175.24 g/mol
Exact Mass175.11
IUPAC Name8-methyl-9,9a-dihydro-1H-2,4-benzodiazepin-5-amine
SMILESCC1=CC=C2C(N)=NC=NCC2C1
InChIInChI=1S/C10H13N3/c1-7-2-3-9-8(4-7)5-12-6-13-10(9)11/h2-3,6,8H,4-5H2,1H3,(H2,11,12,13)
InChIKeyYVZUEYZFKHPYMA-UHFFFAOYSA-N
XLogP1.28
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.24
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-9,9a-dihydro-1H-2,4-benzodiazepin-5-amine?
The IUPAC name of 8-methyl-9,9a-dihydro-1H-2,4-benzodiazepin-5-amine (CID 162030854) is 8-methyl-9,9a-dihydro-1H-2,4-benzodiazepin-5-amine.
What is the SMILES notation for 8-methyl-9,9a-dihydro-1H-2,4-benzodiazepin-5-amine?
The canonical SMILES for 8-methyl-9,9a-dihydro-1H-2,4-benzodiazepin-5-amine is CC1=CC=C2C(N)=NC=NCC2C1.
What is the InChIKey of 8-methyl-9,9a-dihydro-1H-2,4-benzodiazepin-5-amine?
The InChIKey is YVZUEYZFKHPYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c1-7-2-3-9-8(4-7)5-12-6-13-10(9)11/h2-3,6,8H,4-5H2,1H3,(H2,11,12,13).
What are the key properties of 8-methyl-9,9a-dihydro-1H-2,4-benzodiazepin-5-amine?
8-methyl-9,9a-dihydro-1H-2,4-benzodiazepin-5-amine has a molecular weight of 175.24 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-9,9a-dihydro-1H-2,4-benzodiazepin-5-amine is sourced from PubChem (CID 162030854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).