1-[[(6-cyano-3-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid

C14H17N3O2 — CID 115487364

IUPAC1-[[(6-cyano-3-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(NCC2(C(=O)O)CCCCC2)cn1
InChIInChI=1S/C14H17N3O2/c15-8-11-4-5-12(9-16-11)17-10-14(13(18)19)6-2-1-3-7-14/h4-5,9,17H,1-3,6-7,10H2,(H,18,19)
InChIKeyVVYTWHZVBJHPPW-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.40
Rot. Bonds4

About 1-[[(6-cyano-3-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(6-cyano-3-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115487364) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[[(6-cyano-3-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(6-cyano-3-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115487364
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-[[(6-cyano-3-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(NCC2(C(=O)O)CCCCC2)cn1
InChIInChI=1S/C14H17N3O2/c15-8-11-4-5-12(9-16-11)17-10-14(13(18)19)6-2-1-3-7-14/h4-5,9,17H,1-3,6-7,10H2,(H,18,19)
InChIKeyVVYTWHZVBJHPPW-UHFFFAOYSA-N
XLogP2.40
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1-methylcyclopropyl)methylamino]pyridine-2-carbonitrile
CID 103736721
1-[[(2-cyano-3-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436141
5-[(1-methoxycyclobutyl)methylamino]pyridine-2-carbonitrile
CID 103989784
5-[(1-cyclopropylcyclopropyl)methylamino]pyridine-2-carbonitrile
CID 103837573
1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433296
5-[(1-benzylcyclopropyl)methylamino]pyridine-2-carbonitrile
CID 133395262
1-(6-cyano-3-pyridinyl)-3-ethylpiperidine-3-carboxylic acid
CID 113320480
5-[(1-hydroxy-3-methylcyclohexyl)methylamino]pyridine-2-carbonitrile
CID 79838660
1-(6-cyano-3-pyridinyl)-3-propylpiperidine-3-carboxylic acid
CID 115487290
1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 114901165
1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436174
1-[(4-bromo-2-cyanoanilino)methyl]cycloheptane-1-carboxylic acid
CID 114890254

Frequently Asked Questions

What is the IUPAC name of 1-[[(6-cyano-3-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(6-cyano-3-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 115487364) is 1-[[(6-cyano-3-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(6-cyano-3-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(6-cyano-3-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid is N#Cc1ccc(NCC2(C(=O)O)CCCCC2)cn1.
What is the InChIKey of 1-[[(6-cyano-3-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VVYTWHZVBJHPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c15-8-11-4-5-12(9-16-11)17-10-14(13(18)19)6-2-1-3-7-14/h4-5,9,17H,1-3,6-7,10H2,(H,18,19).
What are the key properties of 1-[[(6-cyano-3-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(6-cyano-3-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6-cyano-3-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115487364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).