4-[(1-ethoxypropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid

C13H25NO3 — CID 104964102

IUPAC4-[(1-ethoxypropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCCOCC(C)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H25NO3/c1-3-17-9-10(2)14-8-11-4-6-12(7-5-11)13(15)16/h10-12,14H,3-9H2,1-2H3,(H,15,16)
InChIKeyHNAGVCKQMHEVBB-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.89
Rot. Bonds7

About 4-[(1-ethoxypropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid

4-[(1-ethoxypropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 104964102) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[(1-ethoxypropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1-ethoxypropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID104964102
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name4-[(1-ethoxypropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCCOCC(C)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H25NO3/c1-3-17-9-10(2)14-8-11-4-6-12(7-5-11)13(15)16/h10-12,14H,3-9H2,1-2H3,(H,15,16)
InChIKeyHNAGVCKQMHEVBB-UHFFFAOYSA-N
XLogP1.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(pentan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532413
3-[(1-ethoxypropan-2-ylamino)methyl]cyclopentan-1-ol
CID 103271450
4-[(2-ethoxyethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79531975
4-[[[1-(ethylamino)-1-oxopropan-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79531735
3-[(propan-2-ylamino)methyl]cyclopentane-1-carboxylic acid
CID 105441708
4-[(3-ethoxy-2-hydroxypropyl)amino]cyclohexane-1-carboxylic acid
CID 63931576
1-ethoxy-N-[(2-propan-2-yloxolan-3-yl)methyl]propan-2-amine
CID 115726718
4-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79529802
4-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79529940
cyclopropanecarboxylic acid;ethylcyclopropane
CID 70624610
4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 107263614
N-[(5,5-dimethyloxolan-2-yl)methyl]-1-ethoxypropan-2-amine
CID 116521359

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethoxypropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1-ethoxypropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid (CID 104964102) is 4-[(1-ethoxypropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1-ethoxypropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1-ethoxypropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid is CCOCC(C)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(1-ethoxypropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HNAGVCKQMHEVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-17-9-10(2)14-8-11-4-6-12(7-5-11)13(15)16/h10-12,14H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 4-[(1-ethoxypropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(1-ethoxypropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 243.35 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethoxypropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104964102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).