3H-azepine-4,5-diamine

C6H9N3 — CID 131972387

IUPAC3H-azepine-4,5-diamine
SMILESNC1=C(N)CC=NC=C1
InChIInChI=1S/C6H9N3/c7-5-1-3-9-4-2-6(5)8/h1,3-4H,2,7-8H2
InChIKeyJWSDCKLVWNVDBH-UHFFFAOYSA-N
MW123.16 g/mol
LogP0.10
Rot. Bonds

About 3H-azepine-4,5-diamine

3H-azepine-4,5-diamine (PubChem CID 131972387) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is 3H-azepine-4,5-diamine.

Molecular Properties

Compound Name3H-azepine-4,5-diamine
PubChem CID131972387
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name3H-azepine-4,5-diamine
SMILESNC1=C(N)CC=NC=C1
InChIInChI=1S/C6H9N3/c7-5-1-3-9-4-2-6(5)8/h1,3-4H,2,7-8H2
InChIKeyJWSDCKLVWNVDBH-UHFFFAOYSA-N
XLogP0.10
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-Fluoro-6-methylazepin-3-amine
CID 178157545
6,6-Difluoroazepin-3-amine
CID 175192166
2-(3H-azepin-7-yl)ethanamine
CID 54217416
3-(3H-azepin-7-yl)propan-1-amine
CID 90923129
3-Methylazepin-3-amine
CID 123242780
Azepin-3-imine
CID 123528648
5-[[(3E,5Z)-4-amino-5-methylhepta-3,5-dienylidene]amino]cyclohepta-1,4,6-trien-1-amine
CID 126495814
(3Z,5E)-5-(3H-pyridin-2-ylidene)penta-1,3-dien-2-amine
CID 129301417
(5Z)-2,7-dihydroazocine-5,6-diamine
CID 131972374
5,6-dihydro-2H-azepin-3-amine
CID 135243865
7-methyl-3H-azepin-3-amine
CID 142031452
3,7-Dimethylazepin-3-amine
CID 142031464

Frequently Asked Questions

What is the IUPAC name of 3H-azepine-4,5-diamine?
The IUPAC name of 3H-azepine-4,5-diamine (CID 131972387) is 3H-azepine-4,5-diamine.
What is the SMILES notation for 3H-azepine-4,5-diamine?
The canonical SMILES for 3H-azepine-4,5-diamine is NC1=C(N)CC=NC=C1.
What is the InChIKey of 3H-azepine-4,5-diamine?
The InChIKey is JWSDCKLVWNVDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3/c7-5-1-3-9-4-2-6(5)8/h1,3-4H,2,7-8H2.
What are the key properties of 3H-azepine-4,5-diamine?
3H-azepine-4,5-diamine has a molecular weight of 123.16 g/mol, XLogP of 0.10, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-azepine-4,5-diamine is sourced from PubChem (CID 131972387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).