4-methylazepane;6-methyl-1,4,5,6-tetrahydro-1,3-diazocine

C14H27N3 — CID 160882577

IUPAC4-methylazepane;6-methyl-1,4,5,6-tetrahydro-1,3-diazocine
SMILESCC1C=CN/C=N\CC1.CC1CCCNCC1
InChIInChI=1S/C7H12N2.C7H15N/c1-7-2-4-8-6-9-5-3-7;1-7-3-2-5-8-6-4-7/h2,4,6-7H,3,5H2,1H3,(H,8,9);7-8H,2-6H2,1H3
InChIKeySNFMJJAHLKWNSC-UHFFFAOYSA-N
MW237.39 g/mol
LogP2.55
Rot. Bonds

About 4-methylazepane;6-methyl-1,4,5,6-tetrahydro-1,3-diazocine

4-methylazepane;6-methyl-1,4,5,6-tetrahydro-1,3-diazocine (PubChem CID 160882577) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 4-methylazepane;6-methyl-1,4,5,6-tetrahydro-1,3-diazocine.

Molecular Properties

Compound Name4-methylazepane;6-methyl-1,4,5,6-tetrahydro-1,3-diazocine
PubChem CID160882577
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name4-methylazepane;6-methyl-1,4,5,6-tetrahydro-1,3-diazocine
SMILESCC1C=CN/C=N\CC1.CC1CCCNCC1
InChIInChI=1S/C7H12N2.C7H15N/c1-7-2-4-8-6-9-5-3-7;1-7-3-2-5-8-6-4-7/h2,4,6-7H,3,5H2,1H3,(H,8,9);7-8H,2-6H2,1H3
InChIKeySNFMJJAHLKWNSC-UHFFFAOYSA-N
XLogP2.55
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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ethane;(3S)-3-methylpiperidine
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(5S)-5-methyl-2,3,4,5,6,7-hexahydroazocine
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methylcyclopentane
CID 7296

Frequently Asked Questions

What is the IUPAC name of 4-methylazepane;6-methyl-1,4,5,6-tetrahydro-1,3-diazocine?
The IUPAC name of 4-methylazepane;6-methyl-1,4,5,6-tetrahydro-1,3-diazocine (CID 160882577) is 4-methylazepane;6-methyl-1,4,5,6-tetrahydro-1,3-diazocine.
What is the SMILES notation for 4-methylazepane;6-methyl-1,4,5,6-tetrahydro-1,3-diazocine?
The canonical SMILES for 4-methylazepane;6-methyl-1,4,5,6-tetrahydro-1,3-diazocine is CC1C=CN/C=N\CC1.CC1CCCNCC1.
What is the InChIKey of 4-methylazepane;6-methyl-1,4,5,6-tetrahydro-1,3-diazocine?
The InChIKey is SNFMJJAHLKWNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C7H15N/c1-7-2-4-8-6-9-5-3-7;1-7-3-2-5-8-6-4-7/h2,4,6-7H,3,5H2,1H3,(H,8,9);7-8H,2-6H2,1H3.
What are the key properties of 4-methylazepane;6-methyl-1,4,5,6-tetrahydro-1,3-diazocine?
4-methylazepane;6-methyl-1,4,5,6-tetrahydro-1,3-diazocine has a molecular weight of 237.39 g/mol, XLogP of 2.55, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylazepane;6-methyl-1,4,5,6-tetrahydro-1,3-diazocine is sourced from PubChem (CID 160882577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).