N-(2,2-diethoxyethyl)-4-methoxycyclohexan-1-amine

C13H27NO3 — CID 113414407

IUPACN-(2,2-diethoxyethyl)-4-methoxycyclohexan-1-amine
SMILESCCOC(CNC1CCC(OC)CC1)OCC
InChIInChI=1S/C13H27NO3/c1-4-16-13(17-5-2)10-14-11-6-8-12(15-3)9-7-11/h11-14H,4-10H2,1-3H3
InChIKeyVFAVNJLGRWKFKW-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.93
Rot. Bonds8

About N-(2,2-diethoxyethyl)-4-methoxycyclohexan-1-amine

N-(2,2-diethoxyethyl)-4-methoxycyclohexan-1-amine (PubChem CID 113414407) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-4-methoxycyclohexan-1-amine.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-4-methoxycyclohexan-1-amine
PubChem CID113414407
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC NameN-(2,2-diethoxyethyl)-4-methoxycyclohexan-1-amine
SMILESCCOC(CNC1CCC(OC)CC1)OCC
InChIInChI=1S/C13H27NO3/c1-4-16-13(17-5-2)10-14-11-6-8-12(15-3)9-7-11/h11-14H,4-10H2,1-3H3
InChIKeyVFAVNJLGRWKFKW-UHFFFAOYSA-N
XLogP1.93
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-4-methoxycyclohexan-1-amine?
The IUPAC name of N-(2,2-diethoxyethyl)-4-methoxycyclohexan-1-amine (CID 113414407) is N-(2,2-diethoxyethyl)-4-methoxycyclohexan-1-amine.
What is the SMILES notation for N-(2,2-diethoxyethyl)-4-methoxycyclohexan-1-amine?
The canonical SMILES for N-(2,2-diethoxyethyl)-4-methoxycyclohexan-1-amine is CCOC(CNC1CCC(OC)CC1)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-4-methoxycyclohexan-1-amine?
The InChIKey is VFAVNJLGRWKFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-4-16-13(17-5-2)10-14-11-6-8-12(15-3)9-7-11/h11-14H,4-10H2,1-3H3.
What are the key properties of N-(2,2-diethoxyethyl)-4-methoxycyclohexan-1-amine?
N-(2,2-diethoxyethyl)-4-methoxycyclohexan-1-amine has a molecular weight of 245.36 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-4-methoxycyclohexan-1-amine is sourced from PubChem (CID 113414407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).