1-[1-amino-2-(oxan-4-yl)ethyl]-N,N-dimethylcycloheptan-1-amine

C16H32N2O — CID 79080920

IUPAC1-[1-amino-2-(oxan-4-yl)ethyl]-N,N-dimethylcycloheptan-1-amine
SMILESCN(C)C1(C(N)CC2CCOCC2)CCCCCC1
InChIInChI=1S/C16H32N2O/c1-18(2)16(9-5-3-4-6-10-16)15(17)13-14-7-11-19-12-8-14/h14-15H,3-13,17H2,1-2H3
InChIKeyXDKCWTRYHAWESB-UHFFFAOYSA-N
MW268.44 g/mol
LogP2.79
Rot. Bonds4

About 1-[1-amino-2-(oxan-4-yl)ethyl]-N,N-dimethylcycloheptan-1-amine

1-[1-amino-2-(oxan-4-yl)ethyl]-N,N-dimethylcycloheptan-1-amine (PubChem CID 79080920) has the molecular formula C16H32N2O and a molecular weight of 268.44 g/mol. Its IUPAC name is 1-[1-amino-2-(oxan-4-yl)ethyl]-N,N-dimethylcycloheptan-1-amine.

Molecular Properties

Compound Name1-[1-amino-2-(oxan-4-yl)ethyl]-N,N-dimethylcycloheptan-1-amine
PubChem CID79080920
Molecular FormulaC16H32N2O
Molecular Weight268.44 g/mol
Exact Mass268.25
IUPAC Name1-[1-amino-2-(oxan-4-yl)ethyl]-N,N-dimethylcycloheptan-1-amine
SMILESCN(C)C1(C(N)CC2CCOCC2)CCCCCC1
InChIInChI=1S/C16H32N2O/c1-18(2)16(9-5-3-4-6-10-16)15(17)13-14-7-11-19-12-8-14/h14-15H,3-13,17H2,1-2H3
InChIKeyXDKCWTRYHAWESB-UHFFFAOYSA-N
XLogP2.79
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-2-(oxan-4-yl)ethyl]-N,N-dimethylcycloheptan-1-amine?
The IUPAC name of 1-[1-amino-2-(oxan-4-yl)ethyl]-N,N-dimethylcycloheptan-1-amine (CID 79080920) is 1-[1-amino-2-(oxan-4-yl)ethyl]-N,N-dimethylcycloheptan-1-amine.
What is the SMILES notation for 1-[1-amino-2-(oxan-4-yl)ethyl]-N,N-dimethylcycloheptan-1-amine?
The canonical SMILES for 1-[1-amino-2-(oxan-4-yl)ethyl]-N,N-dimethylcycloheptan-1-amine is CN(C)C1(C(N)CC2CCOCC2)CCCCCC1.
What is the InChIKey of 1-[1-amino-2-(oxan-4-yl)ethyl]-N,N-dimethylcycloheptan-1-amine?
The InChIKey is XDKCWTRYHAWESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O/c1-18(2)16(9-5-3-4-6-10-16)15(17)13-14-7-11-19-12-8-14/h14-15H,3-13,17H2,1-2H3.
What are the key properties of 1-[1-amino-2-(oxan-4-yl)ethyl]-N,N-dimethylcycloheptan-1-amine?
1-[1-amino-2-(oxan-4-yl)ethyl]-N,N-dimethylcycloheptan-1-amine has a molecular weight of 268.44 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-2-(oxan-4-yl)ethyl]-N,N-dimethylcycloheptan-1-amine is sourced from PubChem (CID 79080920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).