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

C15H18N2O3 — CID 106499005

IUPAC4-[(2-cyanoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESN#Cc1ccccc1NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C15H18N2O3/c16-9-12-3-1-2-4-13(12)17-10-15(20)7-5-11(6-8-15)14(18)19/h1-4,11,17,20H,5-8,10H2,(H,18,19)
InChIKeyUKOQHFSSOKVLRX-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.98
Rot. Bonds4

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

4-[(2-cyanoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106499005) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[(2-cyanoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-cyanoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106499005
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name4-[(2-cyanoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESN#Cc1ccccc1NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C15H18N2O3/c16-9-12-3-1-2-4-13(12)17-10-15(20)7-5-11(6-8-15)14(18)19/h1-4,11,17,20H,5-8,10H2,(H,18,19)
InChIKeyUKOQHFSSOKVLRX-UHFFFAOYSA-N
XLogP1.98
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,5-dibromoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499273
4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499023
4-[(2,5-difluoro-4-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499906
4-N-(2-cyanophenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150350
2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile
CID 104716841
1-N'-(2-cyanophenyl)-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 108980627
4-[(3,5-difluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499058
4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid
CID 106499024
4-[(2-fluoro-6-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499820
N'-(2-cyanophenyl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]oxamide
CID 129355855
2-(2-cyanoanilino)cyclobutane-1-carboxylic acid
CID 103234319
4-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 106499063

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyanoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-cyanoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106499005) is 4-[(2-cyanoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-cyanoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-cyanoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is N#Cc1ccccc1NCC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2-cyanoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is UKOQHFSSOKVLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c16-9-12-3-1-2-4-13(12)17-10-15(20)7-5-11(6-8-15)14(18)19/h1-4,11,17,20H,5-8,10H2,(H,18,19).
What are the key properties of 4-[(2-cyanoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[(2-cyanoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyanoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).