4,4-dimethyl-N-(1,2-oxazol-3-ylmethyl)cycloheptan-1-amine

C13H22N2O — CID 81169980

IUPAC4,4-dimethyl-N-(1,2-oxazol-3-ylmethyl)cycloheptan-1-amine
SMILESCC1(C)CCCC(NCc2ccon2)CC1
InChIInChI=1S/C13H22N2O/c1-13(2)7-3-4-11(5-8-13)14-10-12-6-9-16-15-12/h6,9,11,14H,3-5,7-8,10H2,1-2H3
InChIKeyMCRRRQJZSJNXID-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.12
Rot. Bonds3

About 4,4-dimethyl-N-(1,2-oxazol-3-ylmethyl)cycloheptan-1-amine

4,4-dimethyl-N-(1,2-oxazol-3-ylmethyl)cycloheptan-1-amine (PubChem CID 81169980) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 4,4-dimethyl-N-(1,2-oxazol-3-ylmethyl)cycloheptan-1-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-(1,2-oxazol-3-ylmethyl)cycloheptan-1-amine
PubChem CID81169980
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name4,4-dimethyl-N-(1,2-oxazol-3-ylmethyl)cycloheptan-1-amine
SMILESCC1(C)CCCC(NCc2ccon2)CC1
InChIInChI=1S/C13H22N2O/c1-13(2)7-3-4-11(5-8-13)14-10-12-6-9-16-15-12/h6,9,11,14H,3-5,7-8,10H2,1-2H3
InChIKeyMCRRRQJZSJNXID-UHFFFAOYSA-N
XLogP3.12
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-(1,2-oxazol-3-ylmethyl)cycloheptan-1-amine?
The IUPAC name of 4,4-dimethyl-N-(1,2-oxazol-3-ylmethyl)cycloheptan-1-amine (CID 81169980) is 4,4-dimethyl-N-(1,2-oxazol-3-ylmethyl)cycloheptan-1-amine.
What is the SMILES notation for 4,4-dimethyl-N-(1,2-oxazol-3-ylmethyl)cycloheptan-1-amine?
The canonical SMILES for 4,4-dimethyl-N-(1,2-oxazol-3-ylmethyl)cycloheptan-1-amine is CC1(C)CCCC(NCc2ccon2)CC1.
What is the InChIKey of 4,4-dimethyl-N-(1,2-oxazol-3-ylmethyl)cycloheptan-1-amine?
The InChIKey is MCRRRQJZSJNXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-13(2)7-3-4-11(5-8-13)14-10-12-6-9-16-15-12/h6,9,11,14H,3-5,7-8,10H2,1-2H3.
What are the key properties of 4,4-dimethyl-N-(1,2-oxazol-3-ylmethyl)cycloheptan-1-amine?
4,4-dimethyl-N-(1,2-oxazol-3-ylmethyl)cycloheptan-1-amine has a molecular weight of 222.33 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-(1,2-oxazol-3-ylmethyl)cycloheptan-1-amine is sourced from PubChem (CID 81169980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).