2-butoxyethyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate

C16H31NO3 — CID 102629642

IUPAC2-butoxyethyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate
SMILESCCCCOCCOC(=O)C1CCC(N)C(C)C1(C)C
InChIInChI=1S/C16H31NO3/c1-5-6-9-19-10-11-20-15(18)13-7-8-14(17)12(2)16(13,3)4/h12-14H,5-11,17H2,1-4H3
InChIKeyKYKSCGOYZQYFCX-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.75
Rot. Bonds7

About 2-butoxyethyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate

2-butoxyethyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate (PubChem CID 102629642) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-butoxyethyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-butoxyethyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate
PubChem CID102629642
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name2-butoxyethyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate
SMILESCCCCOCCOC(=O)C1CCC(N)C(C)C1(C)C
InChIInChI=1S/C16H31NO3/c1-5-6-9-19-10-11-20-15(18)13-7-8-14(17)12(2)16(13,3)4/h12-14H,5-11,17H2,1-4H3
InChIKeyKYKSCGOYZQYFCX-UHFFFAOYSA-N
XLogP2.75
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2,2,3-trimethyl-N-pentylcyclohexane-1-carboxamide
CID 102628205
(2-ethylcyclohexyl) 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate
CID 102629636
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
4-amino-N-methoxy-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628940
4-amino-N-ethyl-N,2,2,3-tetramethylcyclohexane-1-carboxamide
CID 102628336
(2-chlorophenyl)methyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate
CID 102629637
methyl 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-propylamino]acetate
CID 102628522
4-amino-2,2,3-trimethyl-N-propylsulfonylcyclohexane-1-carboxamide
CID 103307661
2-butoxyethyl 3-aminocyclohexane-1-carboxylate
CID 55148657
bis[2-(2-butoxyethoxy)ethyl] oxalate
CID 3521781
4-amino-N-(2-ethoxypropyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102629235
4-amino-N-methoxy-N,2,2,3-tetramethylcyclohexane-1-carboxamide
CID 102628653

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate?
The IUPAC name of 2-butoxyethyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate (CID 102629642) is 2-butoxyethyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate.
What is the SMILES notation for 2-butoxyethyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate?
The canonical SMILES for 2-butoxyethyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate is CCCCOCCOC(=O)C1CCC(N)C(C)C1(C)C.
What is the InChIKey of 2-butoxyethyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate?
The InChIKey is KYKSCGOYZQYFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-5-6-9-19-10-11-20-15(18)13-7-8-14(17)12(2)16(13,3)4/h12-14H,5-11,17H2,1-4H3.
What are the key properties of 2-butoxyethyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate?
2-butoxyethyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate has a molecular weight of 285.43 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 102629642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).