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

C16H29NO3 — CID 106499440

IUPAC4-[[(2,4-dimethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCC1CCC(NCC2(O)CCC(C(=O)O)CC2)C(C)C1
InChIInChI=1S/C16H29NO3/c1-11-3-4-14(12(2)9-11)17-10-16(20)7-5-13(6-8-16)15(18)19/h11-14,17,20H,3-10H2,1-2H3,(H,18,19)
InChIKeyZZFFMSXADOBKFA-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.41
Rot. Bonds4

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

4-[[(2,4-dimethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106499440) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 4-[[(2,4-dimethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2,4-dimethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106499440
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name4-[[(2,4-dimethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCC1CCC(NCC2(O)CCC(C(=O)O)CC2)C(C)C1
InChIInChI=1S/C16H29NO3/c1-11-3-4-14(12(2)9-11)17-10-16(20)7-5-13(6-8-16)15(18)19/h11-14,17,20H,3-10H2,1-2H3,(H,18,19)
InChIKeyZZFFMSXADOBKFA-UHFFFAOYSA-N
XLogP2.41
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.41
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-[[(3,4-dimethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499476
3-[[(2,4-dimethylcyclohexyl)amino]methyl]oxolan-3-ol
CID 104532084
(3S)-3-[[[(1S,2S,4S)-2,4-dimethylcyclohexyl]amino]methyl]thiolan-3-ol
CID 99854347
4-[[(2-ethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499307
4-hydroxy-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106499699
4-[(2,4-dimethylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63997990
4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid
CID 105468801
1-[[(2-ethyl-4-methylcyclohexyl)amino]methyl]cyclobutan-1-ol
CID 115883491
4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499037
4-[[(2,2-dimethylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499567
4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499674

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,4-dimethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2,4-dimethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106499440) is 4-[[(2,4-dimethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2,4-dimethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2,4-dimethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is CC1CCC(NCC2(O)CCC(C(=O)O)CC2)C(C)C1.
What is the InChIKey of 4-[[(2,4-dimethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is ZZFFMSXADOBKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-11-3-4-14(12(2)9-11)17-10-16(20)7-5-13(6-8-16)15(18)19/h11-14,17,20H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 4-[[(2,4-dimethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[[(2,4-dimethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 283.41 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,4-dimethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).