2,3,6,7-tetrahydro-1H-azepin-2-amine

C6H12N2 — CID 137400208

IUPAC2,3,6,7-tetrahydro-1H-azepin-2-amine
SMILESNC1CC=CCCN1
InChIInChI=1S/C6H12N2/c7-6-4-2-1-3-5-8-6/h1-2,6,8H,3-5,7H2
InChIKeyFZVNKSWTUCBXLV-UHFFFAOYSA-N
MW112.18 g/mol
LogP0.21
Rot. Bonds

About 2,3,6,7-tetrahydro-1H-azepin-2-amine

2,3,6,7-tetrahydro-1H-azepin-2-amine (PubChem CID 137400208) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is 2,3,6,7-tetrahydro-1H-azepin-2-amine.

Molecular Properties

Compound Name2,3,6,7-tetrahydro-1H-azepin-2-amine
PubChem CID137400208
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name2,3,6,7-tetrahydro-1H-azepin-2-amine
SMILESNC1CC=CCCN1
InChIInChI=1S/C6H12N2/c7-6-4-2-1-3-5-8-6/h1-2,6,8H,3-5,7H2
InChIKeyFZVNKSWTUCBXLV-UHFFFAOYSA-N
XLogP0.21
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,6,7-tetrahydro-1H-azepine hydrochloride
CID 46941993
2,3,6,7-Tetrahydro-1H-azepine
CID 21492261
5-Fluoro-1,2,3,6-tetrahydropyridin-2-amine
CID 123335050
3-fluoro-2,3,6,7-tetrahydro-1H-azepine
CID 166157630
1,2,3,6-Tetrahydropyridin-2-amine
CID 5231366
N,N-dimethyl-1,2,3,6-tetrahydropyridin-2-amine
CID 56614411
1-N'-(3-aminopropyl)but-3-ene-1,1-diamine
CID 89404762
N'-but-3-enylmethanediamine
CID 89973236
(6Z)-1,2,3,4,5,8-hexahydro-1,3-diazocine
CID 90461622
1-N'-[(hex-3-enylamino)methyl]ethane-1,1-diamine
CID 123541630
6-methyl-2,5-dihydro-1H-pyridin-6-amine
CID 138527537
1-methyl-3,6-dihydro-2H-pyridin-2-amine
CID 147041631

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7-tetrahydro-1H-azepin-2-amine?
The IUPAC name of 2,3,6,7-tetrahydro-1H-azepin-2-amine (CID 137400208) is 2,3,6,7-tetrahydro-1H-azepin-2-amine.
What is the SMILES notation for 2,3,6,7-tetrahydro-1H-azepin-2-amine?
The canonical SMILES for 2,3,6,7-tetrahydro-1H-azepin-2-amine is NC1CC=CCCN1.
What is the InChIKey of 2,3,6,7-tetrahydro-1H-azepin-2-amine?
The InChIKey is FZVNKSWTUCBXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2/c7-6-4-2-1-3-5-8-6/h1-2,6,8H,3-5,7H2.
What are the key properties of 2,3,6,7-tetrahydro-1H-azepin-2-amine?
2,3,6,7-tetrahydro-1H-azepin-2-amine has a molecular weight of 112.18 g/mol, XLogP of 0.21, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7-tetrahydro-1H-azepin-2-amine is sourced from PubChem (CID 137400208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).