1-heptan-2-yl-4-methyl-1,4-diazepane

C13H28N2 — CID 146200465

IUPAC1-heptan-2-yl-4-methyl-1,4-diazepane
SMILESCCCCCC(C)N1CCCN(C)CC1
InChIInChI=1S/C13H28N2/c1-4-5-6-8-13(2)15-10-7-9-14(3)11-12-15/h13H,4-12H2,1-3H3
InChIKeyGRBQSJWXJSXAKT-UHFFFAOYSA-N
MW212.38 g/mol
LogP2.59
Rot. Bonds5

About 1-heptan-2-yl-4-methyl-1,4-diazepane

1-heptan-2-yl-4-methyl-1,4-diazepane (PubChem CID 146200465) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 1-heptan-2-yl-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-heptan-2-yl-4-methyl-1,4-diazepane
PubChem CID146200465
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC Name1-heptan-2-yl-4-methyl-1,4-diazepane
SMILESCCCCCC(C)N1CCCN(C)CC1
InChIInChI=1S/C13H28N2/c1-4-5-6-8-13(2)15-10-7-9-14(3)11-12-15/h13H,4-12H2,1-3H3
InChIKeyGRBQSJWXJSXAKT-UHFFFAOYSA-N
XLogP2.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-octan-2-yl-1,4-diazepane
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1-(4-methylpiperazin-1-yl)hexan-1-ol
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1-heptan-2-ylpiperazine
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N-methyl-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine
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2-(4-octan-2-ylpiperazin-1-yl)propanoic acid
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CID 43209332

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-4-methyl-1,4-diazepane?
The IUPAC name of 1-heptan-2-yl-4-methyl-1,4-diazepane (CID 146200465) is 1-heptan-2-yl-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-heptan-2-yl-4-methyl-1,4-diazepane?
The canonical SMILES for 1-heptan-2-yl-4-methyl-1,4-diazepane is CCCCCC(C)N1CCCN(C)CC1.
What is the InChIKey of 1-heptan-2-yl-4-methyl-1,4-diazepane?
The InChIKey is GRBQSJWXJSXAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2/c1-4-5-6-8-13(2)15-10-7-9-14(3)11-12-15/h13H,4-12H2,1-3H3.
What are the key properties of 1-heptan-2-yl-4-methyl-1,4-diazepane?
1-heptan-2-yl-4-methyl-1,4-diazepane has a molecular weight of 212.38 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-4-methyl-1,4-diazepane is sourced from PubChem (CID 146200465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).