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

C16H31NO3 — CID 106498497

IUPAC4-[[bis(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C16H31NO3/c1-12(2)9-17(10-13(3)4)11-16(20)7-5-14(6-8-16)15(18)19/h12-14,20H,5-11H2,1-4H3,(H,18,19)
InChIKeyZPZSXTYERISJJA-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.61
Rot. Bonds7

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

4-[[bis(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106498497) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 4-[[bis(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[bis(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106498497
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name4-[[bis(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C16H31NO3/c1-12(2)9-17(10-13(3)4)11-16(20)7-5-14(6-8-16)15(18)19/h12-14,20H,5-11H2,1-4H3,(H,18,19)
InChIKeyZPZSXTYERISJJA-UHFFFAOYSA-N
XLogP2.61
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R,5S)-5-hydroxy-1,1-dimethyl-5-pentadecylpiperidin-1-ium-3-yl]acetate
CID 177376728
Ethyl 4-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylate
CID 106498479
4-Hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498480
Ethyl 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498641
4-[[Cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498646
4-Hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498647
4-Hydroxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498648
4-Hydroxy-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 106498758
Ethyl 4-hydroxy-4-[[methyl(3,3,3-trifluoropropyl)amino]methyl]cyclohexane-1-carboxylate
CID 106498759
4-Hydroxy-4-[[methyl(3,3,3-trifluoropropyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498760
4-Hydroxy-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 106498761
4-[[2,2-Difluoroethyl(methyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498860

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[bis(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106498497) is 4-[[bis(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[bis(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[bis(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is CC(C)CN(CC(C)C)CC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[bis(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is ZPZSXTYERISJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-12(2)9-17(10-13(3)4)11-16(20)7-5-14(6-8-16)15(18)19/h12-14,20H,5-11H2,1-4H3,(H,18,19).
What are the key properties of 4-[[bis(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[[bis(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 285.43 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106498497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).