N'-(2,3,4,7-tetrahydro-1H-azepin-2-yl)hexane-1,6-diamine

C12H25N3 — CID 18417535

IUPACN'-(2,3,4,7-tetrahydro-1H-azepin-2-yl)hexane-1,6-diamine
SMILESNCCCCCCNC1CCC=CCN1
InChIInChI=1S/C12H25N3/c13-9-5-1-2-6-10-14-12-8-4-3-7-11-15-12/h3,7,12,14-15H,1-2,4-6,8-11,13H2
InChIKeyGGQJJDJOVHVCDL-UHFFFAOYSA-N
MW211.35 g/mol
LogP1.36
Rot. Bonds7

About N'-(2,3,4,7-tetrahydro-1H-azepin-2-yl)hexane-1,6-diamine

N'-(2,3,4,7-tetrahydro-1H-azepin-2-yl)hexane-1,6-diamine (PubChem CID 18417535) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is N'-(2,3,4,7-tetrahydro-1H-azepin-2-yl)hexane-1,6-diamine.

Molecular Properties

Compound NameN'-(2,3,4,7-tetrahydro-1H-azepin-2-yl)hexane-1,6-diamine
PubChem CID18417535
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC NameN'-(2,3,4,7-tetrahydro-1H-azepin-2-yl)hexane-1,6-diamine
SMILESNCCCCCCNC1CCC=CCN1
InChIInChI=1S/C12H25N3/c13-9-5-1-2-6-10-14-12-8-4-3-7-11-15-12/h3,7,12,14-15H,1-2,4-6,8-11,13H2
InChIKeyGGQJJDJOVHVCDL-UHFFFAOYSA-N
XLogP1.36
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,8-Dimethyl-8-aza-1-azoniacyclotetradec-10-ene
CID 163645480
1,1-Diethylamino-3,8-nonadiene
CID 129810738
6-(2,3,4,7-tetrahydro-1H-azepin-2-ylamino)hexanenitrile
CID 18417537
N-pentyloct-2-en-1-amine
CID 54095910
2-(3,6-dihydro-2H-pyridin-1-yl)azepane
CID 54333430
N-hex-2-enylhexan-1-amine
CID 54492492
hexane-1,6-diamine;2,3,4,7-tetrahydro-1H-azepine
CID 67505507
N'-(2,3,4,5-tetrahydro-1H-azepin-2-yl)hexane-1,6-diamine
CID 69834777
1-Azacyclotetradeca-7,10-diene
CID 70114442
N-cyclohexyl-2,3,4,7-tetrahydro-1H-azepin-2-amine
CID 70537691
N'-[(E)-oct-5-enyl]hexane-1,6-diamine
CID 87438415
[(Z)-docos-13-enyl]-dimethyl-[1-(prop-2-enylamino)propyl]azanium chloride
CID 87930977

Frequently Asked Questions

What is the IUPAC name of N'-(2,3,4,7-tetrahydro-1H-azepin-2-yl)hexane-1,6-diamine?
The IUPAC name of N'-(2,3,4,7-tetrahydro-1H-azepin-2-yl)hexane-1,6-diamine (CID 18417535) is N'-(2,3,4,7-tetrahydro-1H-azepin-2-yl)hexane-1,6-diamine.
What is the SMILES notation for N'-(2,3,4,7-tetrahydro-1H-azepin-2-yl)hexane-1,6-diamine?
The canonical SMILES for N'-(2,3,4,7-tetrahydro-1H-azepin-2-yl)hexane-1,6-diamine is NCCCCCCNC1CCC=CCN1.
What is the InChIKey of N'-(2,3,4,7-tetrahydro-1H-azepin-2-yl)hexane-1,6-diamine?
The InChIKey is GGQJJDJOVHVCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3/c13-9-5-1-2-6-10-14-12-8-4-3-7-11-15-12/h3,7,12,14-15H,1-2,4-6,8-11,13H2.
What are the key properties of N'-(2,3,4,7-tetrahydro-1H-azepin-2-yl)hexane-1,6-diamine?
N'-(2,3,4,7-tetrahydro-1H-azepin-2-yl)hexane-1,6-diamine has a molecular weight of 211.35 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3,4,7-tetrahydro-1H-azepin-2-yl)hexane-1,6-diamine is sourced from PubChem (CID 18417535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).