1-hexyl-7-methyl-1,4-diazepane

C12H26N2 — CID 64870586

IUPAC1-hexyl-7-methyl-1,4-diazepane
SMILESCCCCCCN1CCNCCC1C
InChIInChI=1S/C12H26N2/c1-3-4-5-6-10-14-11-9-13-8-7-12(14)2/h12-13H,3-11H2,1-2H3
InChIKeyGDJHVYRRBJTHIL-UHFFFAOYSA-N
MW198.35 g/mol
LogP2.25
Rot. Bonds5

About 1-hexyl-7-methyl-1,4-diazepane

1-hexyl-7-methyl-1,4-diazepane (PubChem CID 64870586) has the molecular formula C12H26N2 and a molecular weight of 198.35 g/mol. Its IUPAC name is 1-hexyl-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-hexyl-7-methyl-1,4-diazepane
PubChem CID64870586
Molecular FormulaC12H26N2
Molecular Weight198.35 g/mol
Exact Mass198.21
IUPAC Name1-hexyl-7-methyl-1,4-diazepane
SMILESCCCCCCN1CCNCCC1C
InChIInChI=1S/C12H26N2/c1-3-4-5-6-10-14-11-9-13-8-7-12(14)2/h12-13H,3-11H2,1-2H3
InChIKeyGDJHVYRRBJTHIL-UHFFFAOYSA-N
XLogP2.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 52.25
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

(2R)-1-dodecyl-2-methylpiperazine
CID 82761023
methanol;2-methyl-1-nonylpiperazine
CID 144711987
1-[3-(2-methoxyethoxy)propyl]-7-methyl-1,4-diazepane
CID 103414508
3,7-dimethyl-1-octyl-1,4-diazepane
CID 64870958
4-[3-(7-methyl-1,4-diazepan-1-yl)propyl]morpholine
CID 82243837
7-methyl-1-(3-methylbutyl)-1,4-diazepane
CID 64870978
2-cyclohexyl-1-hexylpiperazine
CID 64846644
2-methyl-1-pentylazepane
CID 134994557
1-decyl-3-ethyl-7-methyl-1,4-diazepane
CID 64869451
7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
CID 64870390
1-tricosylpiperazine
CID 130183651
1-heptyl-2-methylaziridine
CID 142378837

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-7-methyl-1,4-diazepane?
The IUPAC name of 1-hexyl-7-methyl-1,4-diazepane (CID 64870586) is 1-hexyl-7-methyl-1,4-diazepane.
What is the SMILES notation for 1-hexyl-7-methyl-1,4-diazepane?
The canonical SMILES for 1-hexyl-7-methyl-1,4-diazepane is CCCCCCN1CCNCCC1C.
What is the InChIKey of 1-hexyl-7-methyl-1,4-diazepane?
The InChIKey is GDJHVYRRBJTHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2/c1-3-4-5-6-10-14-11-9-13-8-7-12(14)2/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-hexyl-7-methyl-1,4-diazepane?
1-hexyl-7-methyl-1,4-diazepane has a molecular weight of 198.35 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-7-methyl-1,4-diazepane is sourced from PubChem (CID 64870586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).