3-butyl-4-methyl-2H-1,5-benzodiazepin-8-amine

C14H19N3 — CID 134312135

IUPAC3-butyl-4-methyl-2H-1,5-benzodiazepin-8-amine
SMILESCCCCC1=C(C)N=c2ccc(N)cc2=NC1
InChIInChI=1S/C14H19N3/c1-3-4-5-11-9-16-14-8-12(15)6-7-13(14)17-10(11)2/h6-8H,3-5,9,15H2,1-2H3
InChIKeyPSDZXMRAFOXDQB-UHFFFAOYSA-N
MW229.33 g/mol
LogP1.99
Rot. Bonds3

About 3-butyl-4-methyl-2H-1,5-benzodiazepin-8-amine

3-butyl-4-methyl-2H-1,5-benzodiazepin-8-amine (PubChem CID 134312135) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 3-butyl-4-methyl-2H-1,5-benzodiazepin-8-amine.

Molecular Properties

Compound Name3-butyl-4-methyl-2H-1,5-benzodiazepin-8-amine
PubChem CID134312135
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name3-butyl-4-methyl-2H-1,5-benzodiazepin-8-amine
SMILESCCCCC1=C(C)N=c2ccc(N)cc2=NC1
InChIInChI=1S/C14H19N3/c1-3-4-5-11-9-16-14-8-12(15)6-7-13(14)17-10(11)2/h6-8H,3-5,9,15H2,1-2H3
InChIKeyPSDZXMRAFOXDQB-UHFFFAOYSA-N
XLogP1.99
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-methyl-2H-1,5-benzodiazepin-8-amine?
The IUPAC name of 3-butyl-4-methyl-2H-1,5-benzodiazepin-8-amine (CID 134312135) is 3-butyl-4-methyl-2H-1,5-benzodiazepin-8-amine.
What is the SMILES notation for 3-butyl-4-methyl-2H-1,5-benzodiazepin-8-amine?
The canonical SMILES for 3-butyl-4-methyl-2H-1,5-benzodiazepin-8-amine is CCCCC1=C(C)N=c2ccc(N)cc2=NC1.
What is the InChIKey of 3-butyl-4-methyl-2H-1,5-benzodiazepin-8-amine?
The InChIKey is PSDZXMRAFOXDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-3-4-5-11-9-16-14-8-12(15)6-7-13(14)17-10(11)2/h6-8H,3-5,9,15H2,1-2H3.
What are the key properties of 3-butyl-4-methyl-2H-1,5-benzodiazepin-8-amine?
3-butyl-4-methyl-2H-1,5-benzodiazepin-8-amine has a molecular weight of 229.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-methyl-2H-1,5-benzodiazepin-8-amine is sourced from PubChem (CID 134312135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).