N-but-1-en-2-yl-4H-1,3-diazepin-6-amine

C9H13N3 — CID 146416593

IUPACN-but-1-en-2-yl-4H-1,3-diazepin-6-amine
SMILESC=C(CC)NC1=CCN=CN=C1
InChIInChI=1S/C9H13N3/c1-3-8(2)12-9-4-5-10-7-11-6-9/h4,6-7,12H,2-3,5H2,1H3
InChIKeyZWRNASIPYCNARK-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.50
Rot. Bonds3

About N-but-1-en-2-yl-4H-1,3-diazepin-6-amine

N-but-1-en-2-yl-4H-1,3-diazepin-6-amine (PubChem CID 146416593) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is N-but-1-en-2-yl-4H-1,3-diazepin-6-amine.

Molecular Properties

Compound NameN-but-1-en-2-yl-4H-1,3-diazepin-6-amine
PubChem CID146416593
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC NameN-but-1-en-2-yl-4H-1,3-diazepin-6-amine
SMILESC=C(CC)NC1=CCN=CN=C1
InChIInChI=1S/C9H13N3/c1-3-8(2)12-9-4-5-10-7-11-6-9/h4,6-7,12H,2-3,5H2,1H3
InChIKeyZWRNASIPYCNARK-UHFFFAOYSA-N
XLogP1.50
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-yl-4H-1,3-diazepin-6-amine?
The IUPAC name of N-but-1-en-2-yl-4H-1,3-diazepin-6-amine (CID 146416593) is N-but-1-en-2-yl-4H-1,3-diazepin-6-amine.
What is the SMILES notation for N-but-1-en-2-yl-4H-1,3-diazepin-6-amine?
The canonical SMILES for N-but-1-en-2-yl-4H-1,3-diazepin-6-amine is C=C(CC)NC1=CCN=CN=C1.
What is the InChIKey of N-but-1-en-2-yl-4H-1,3-diazepin-6-amine?
The InChIKey is ZWRNASIPYCNARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-3-8(2)12-9-4-5-10-7-11-6-9/h4,6-7,12H,2-3,5H2,1H3.
What are the key properties of N-but-1-en-2-yl-4H-1,3-diazepin-6-amine?
N-but-1-en-2-yl-4H-1,3-diazepin-6-amine has a molecular weight of 163.22 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-1-en-2-yl-4H-1,3-diazepin-6-amine is sourced from PubChem (CID 146416593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).