1,1-diethoxy-N-ethyl-3-methylhexan-2-amine

C13H29NO2 — CID 107896716

IUPAC1,1-diethoxy-N-ethyl-3-methylhexan-2-amine
SMILESCCCC(C)C(NCC)C(OCC)OCC
InChIInChI=1S/C13H29NO2/c1-6-10-11(5)12(14-7-2)13(15-8-3)16-9-4/h11-14H,6-10H2,1-5H3
InChIKeyPSCAQHLNJFQCDW-UHFFFAOYSA-N
MW231.38 g/mol
LogP2.80
Rot. Bonds10

About 1,1-diethoxy-N-ethyl-3-methylhexan-2-amine

1,1-diethoxy-N-ethyl-3-methylhexan-2-amine (PubChem CID 107896716) has the molecular formula C13H29NO2 and a molecular weight of 231.38 g/mol. Its IUPAC name is 1,1-diethoxy-N-ethyl-3-methylhexan-2-amine.

Molecular Properties

Compound Name1,1-diethoxy-N-ethyl-3-methylhexan-2-amine
PubChem CID107896716
Molecular FormulaC13H29NO2
Molecular Weight231.38 g/mol
Exact Mass231.22
IUPAC Name1,1-diethoxy-N-ethyl-3-methylhexan-2-amine
SMILESCCCC(C)C(NCC)C(OCC)OCC
InChIInChI=1S/C13H29NO2/c1-6-10-11(5)12(14-7-2)13(15-8-3)16-9-4/h11-14H,6-10H2,1-5H3
InChIKeyPSCAQHLNJFQCDW-UHFFFAOYSA-N
XLogP2.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1-diethoxy-N-ethyl-3-methylhexan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxy-N-ethyl-4-methylheptan-3-amine
CID 107896506
(2S,3R)-N-ethyl-3-methylhexan-2-amine
CID 51891368
(3-ethoxy-2,5-dimethyloctan-4-yl)hydrazine
CID 107895343
N-ethyl-3,5-dimethylheptan-4-amine
CID 79446924
1-cyclohexyl-N-ethyl-1-methoxy-3-methylhexan-2-amine
CID 114013848
1,1-diethoxy-N,3-dimethylbutan-2-amine
CID 12506255
4-ethoxy-N-ethyl-2-methylhexan-3-amine
CID 116716931
1-cyclohexyl-1-ethoxy-3-methyl-N-propylhexan-2-amine
CID 107896952
1-(3-ethoxycyclobutyl)-N-ethyl-3-methylhexan-2-amine
CID 114013601
2-ethoxy-N-ethylundecan-3-amine
CID 64535007
1-bromo-2-ethoxy-3-methylhexane
CID 131861603
3-(diethoxymethyl)-2-ethoxypentane
CID 121012465

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-N-ethyl-3-methylhexan-2-amine?
The IUPAC name of 1,1-diethoxy-N-ethyl-3-methylhexan-2-amine (CID 107896716) is 1,1-diethoxy-N-ethyl-3-methylhexan-2-amine.
What is the SMILES notation for 1,1-diethoxy-N-ethyl-3-methylhexan-2-amine?
The canonical SMILES for 1,1-diethoxy-N-ethyl-3-methylhexan-2-amine is CCCC(C)C(NCC)C(OCC)OCC.
What is the InChIKey of 1,1-diethoxy-N-ethyl-3-methylhexan-2-amine?
The InChIKey is PSCAQHLNJFQCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO2/c1-6-10-11(5)12(14-7-2)13(15-8-3)16-9-4/h11-14H,6-10H2,1-5H3.
What are the key properties of 1,1-diethoxy-N-ethyl-3-methylhexan-2-amine?
1,1-diethoxy-N-ethyl-3-methylhexan-2-amine has a molecular weight of 231.38 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-N-ethyl-3-methylhexan-2-amine is sourced from PubChem (CID 107896716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).