azepane

C6H13N — CID 8119

IUPACazepane
SMILESC1CCCNCC1
InChIInChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2
InChIKeyZSIQJIWKELUFRJ-UHFFFAOYSA-N
MW99.18 g/mol
LogP1.15
Rot. Bonds

About azepane

azepane (PubChem CID 8119) has the molecular formula C6H13N and a molecular weight of 99.18 g/mol. Its IUPAC name is azepane.

Molecular Properties

Compound Nameazepane
PubChem CID8119
Molecular FormulaC6H13N
Molecular Weight99.18 g/mol
Exact Mass99.10
IUPAC Nameazepane
SMILESC1CCCNCC1
InChIInChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2
InChIKeyZSIQJIWKELUFRJ-UHFFFAOYSA-N
XLogP1.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.18
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Azepan-3-amine
CID 2756445
2-Methylazepane
CID 238104
4,4-Difluoroazepane hydrochloride
CID 56924311
3-Fluoroazepane hydrochloride
CID 71758276
(R)-Azepan-3-amine
CID 7145034
1H-Azepine, hexahydro-, hydrochloride
CID 11971665
Azepane--hydrogen bromide (1/1)
CID 70590728
4,4,5-Trifluoroazepane hydrochloride
CID 118798540
3,6-Difluoroazepane
CID 165980417
Azepan-4-amine
CID 4169161
(S)-Azepan-3-amine
CID 7145038
(2R)-2-Methylhexahydro-1H-azepine
CID 55298852

Frequently Asked Questions

What is the IUPAC name of azepane?
The IUPAC name of azepane (CID 8119) is azepane.
What is the SMILES notation for azepane?
The canonical SMILES for azepane is C1CCCNCC1.
What is the InChIKey of azepane?
The InChIKey is ZSIQJIWKELUFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2.
What are the key properties of azepane?
azepane has a molecular weight of 99.18 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepane is sourced from PubChem (CID 8119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).