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

C11H21NO3 — CID 84681149

IUPAC4-hydroxy-4-[(propan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C11H21NO3/c1-8(2)12-7-11(15)5-3-9(4-6-11)10(13)14/h8-9,12,15H,3-7H2,1-2H3,(H,13,14)
InChIKeyHLMDQBCBBCPIMW-UHFFFAOYSA-N
MW215.29 g/mol
LogP0.99
Rot. Bonds4

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

4-hydroxy-4-[(propan-2-ylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 84681149) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 4-hydroxy-4-[(propan-2-ylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[(propan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID84681149
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name4-hydroxy-4-[(propan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C11H21NO3/c1-8(2)12-7-11(15)5-3-9(4-6-11)10(13)14/h8-9,12,15H,3-7H2,1-2H3,(H,13,14)
InChIKeyHLMDQBCBBCPIMW-UHFFFAOYSA-N
XLogP0.99
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[(propan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[(propan-2-ylamino)methyl]cyclohexane-1-carboxylic acid (CID 84681149) is 4-hydroxy-4-[(propan-2-ylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[(propan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[(propan-2-ylamino)methyl]cyclohexane-1-carboxylic acid is CC(C)NCC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-4-[(propan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HLMDQBCBBCPIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-8(2)12-7-11(15)5-3-9(4-6-11)10(13)14/h8-9,12,15H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 4-hydroxy-4-[(propan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[(propan-2-ylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 215.29 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[(propan-2-ylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 84681149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).