6-methyl-7-(3-methyloxiran-2-yl)heptan-1-amine

C11H23NO — CID 123776771

IUPAC6-methyl-7-(3-methyloxiran-2-yl)heptan-1-amine
SMILESCC(CCCCCN)CC1OC1C
InChIInChI=1S/C11H23NO/c1-9(6-4-3-5-7-12)8-11-10(2)13-11/h9-11H,3-8,12H2,1-2H3
InChIKeySGISTWZIRLHJRG-UHFFFAOYSA-N
MW185.31 g/mol
LogP2.32
Rot. Bonds7

About 6-methyl-7-(3-methyloxiran-2-yl)heptan-1-amine

6-methyl-7-(3-methyloxiran-2-yl)heptan-1-amine (PubChem CID 123776771) has the molecular formula C11H23NO and a molecular weight of 185.31 g/mol. Its IUPAC name is 6-methyl-7-(3-methyloxiran-2-yl)heptan-1-amine.

Molecular Properties

Compound Name6-methyl-7-(3-methyloxiran-2-yl)heptan-1-amine
PubChem CID123776771
Molecular FormulaC11H23NO
Molecular Weight185.31 g/mol
Exact Mass185.18
IUPAC Name6-methyl-7-(3-methyloxiran-2-yl)heptan-1-amine
SMILESCC(CCCCCN)CC1OC1C
InChIInChI=1S/C11H23NO/c1-9(6-4-3-5-7-12)8-11-10(2)13-11/h9-11H,3-8,12H2,1-2H3
InChIKeySGISTWZIRLHJRG-UHFFFAOYSA-N
XLogP2.32
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-(3-methyloxiran-2-yl)heptan-1-amine?
The IUPAC name of 6-methyl-7-(3-methyloxiran-2-yl)heptan-1-amine (CID 123776771) is 6-methyl-7-(3-methyloxiran-2-yl)heptan-1-amine.
What is the SMILES notation for 6-methyl-7-(3-methyloxiran-2-yl)heptan-1-amine?
The canonical SMILES for 6-methyl-7-(3-methyloxiran-2-yl)heptan-1-amine is CC(CCCCCN)CC1OC1C.
What is the InChIKey of 6-methyl-7-(3-methyloxiran-2-yl)heptan-1-amine?
The InChIKey is SGISTWZIRLHJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO/c1-9(6-4-3-5-7-12)8-11-10(2)13-11/h9-11H,3-8,12H2,1-2H3.
What are the key properties of 6-methyl-7-(3-methyloxiran-2-yl)heptan-1-amine?
6-methyl-7-(3-methyloxiran-2-yl)heptan-1-amine has a molecular weight of 185.31 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-(3-methyloxiran-2-yl)heptan-1-amine is sourced from PubChem (CID 123776771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).