4-[[(2-ethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

C16H29NO3 — CID 106499307

IUPAC4-[[(2-ethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCCC1CCCCC1NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C16H29NO3/c1-2-12-5-3-4-6-14(12)17-11-16(20)9-7-13(8-10-16)15(18)19/h12-14,17,20H,2-11H2,1H3,(H,18,19)
InChIKeyVMWRKBGMWUXLCY-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.55
Rot. Bonds5

About 4-[[(2-ethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[[(2-ethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106499307) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 4-[[(2-ethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-ethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106499307
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name4-[[(2-ethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCCC1CCCCC1NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C16H29NO3/c1-2-12-5-3-4-6-14(12)17-11-16(20)9-7-13(8-10-16)15(18)19/h12-14,17,20H,2-11H2,1H3,(H,18,19)
InChIKeyVMWRKBGMWUXLCY-UHFFFAOYSA-N
XLogP2.55
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-4-[[(2-methylcycloheptyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106499521
4-hydroxy-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106499699
4-[[(2-ethylcyclohexyl)amino]methyl]oxan-4-ol
CID 81130333
4-[[(2,4-dimethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499440
4-[[(2,2-dimethylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499567
[1-[[(2-ethylcyclohexyl)amino]methyl]cyclohexyl]methanol
CID 81412676
4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid
CID 105468801
4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499037
2-[[(2-ethylcyclohexyl)amino]methyl]prop-2-enoic acid
CID 103246772
4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499674
4-ethyl-1-[[(2-hydroxycyclohexyl)amino]methyl]cyclohexan-1-ol
CID 65118682
4-[[(3,4-dimethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499476

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-ethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2-ethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106499307) is 4-[[(2-ethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-ethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2-ethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is CCC1CCCCC1NCC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(2-ethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is VMWRKBGMWUXLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-2-12-5-3-4-6-14(12)17-11-16(20)9-7-13(8-10-16)15(18)19/h12-14,17,20H,2-11H2,1H3,(H,18,19).
What are the key properties of 4-[[(2-ethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[[(2-ethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 283.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-ethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).