N-octyl-3,4,5,6-tetrahydro-2H-azepin-7-amine

C14H28N2 — CID 535175

IUPACN-octyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCCCCCCNC1=NCCCCC1
InChIInChI=1S/C14H28N2/c1-2-3-4-5-6-9-12-15-14-11-8-7-10-13-16-14/h2-13H2,1H3,(H,15,16)
InChIKeyKPEOGRVYSROVKT-UHFFFAOYSA-N
MW224.39 g/mol
LogP3.91
Rot. Bonds7

About N-octyl-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-octyl-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 535175) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is N-octyl-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-octyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID535175
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC NameN-octyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCCCCCCNC1=NCCCCC1
InChIInChI=1S/C14H28N2/c1-2-3-4-5-6-9-12-15-14-11-8-7-10-13-16-14/h2-13H2,1H3,(H,15,16)
InChIKeyKPEOGRVYSROVKT-UHFFFAOYSA-N
XLogP3.91
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Heptadecylimidazoline
CID 7744
2-Imidazoline, 2-octyl-
CID 25285
2-Undecylimidazoline
CID 245858
N~1~,N~12~-Di(3,4-dihydro-2H-pyrrol-5-yl)dodecane-1,12-diamine
CID 24740530
4,5-Dihydro-2-pentyl-1H-imidazole
CID 12782
N-pentan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 3271879
N,N'-bis(2,3,4,5-tetrahydropyridin-6-yl)dodecane-1,12-diamine
CID 24740531
N~1~,N~12~-Bis(3,4,5,6-tetrahydro-2H-azepin-7-yl)dodecane-1,12-diamine
CID 24741837
2-Pentadecylimidazoline
CID 224765
2-Imidazoline, 2-tridecyl-
CID 30719
2-Imidazoline, 2-heptyl-
CID 31530
2-Imidazoline, 2-hexyl-
CID 34370

Frequently Asked Questions

What is the IUPAC name of N-octyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-octyl-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 535175) is N-octyl-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-octyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-octyl-3,4,5,6-tetrahydro-2H-azepin-7-amine is CCCCCCCCNC1=NCCCCC1.
What is the InChIKey of N-octyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is KPEOGRVYSROVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2/c1-2-3-4-5-6-9-12-15-14-11-8-7-10-13-16-14/h2-13H2,1H3,(H,15,16).
What are the key properties of N-octyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-octyl-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 224.39 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 535175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).