1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride

C13H20Cl2N2O2 — CID 53422261

IUPAC1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C1(NCc2cccnc2)CCCCC1
InChIInChI=1S/C13H18N2O2.2ClH/c16-12(17)13(6-2-1-3-7-13)15-10-11-5-4-8-14-9-11;;/h4-5,8-9,15H,1-3,6-7,10H2,(H,16,17);2*1H
InChIKeyUOIPWCQPOATNSA-UHFFFAOYSA-N
MW307.22 g/mol
LogP2.80
Rot. Bonds4

About 1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride

1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride (PubChem CID 53422261) has the molecular formula C13H20Cl2N2O2 and a molecular weight of 307.22 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride
PubChem CID53422261
Molecular FormulaC13H20Cl2N2O2
Molecular Weight307.22 g/mol
Exact Mass306.09
IUPAC Name1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C1(NCc2cccnc2)CCCCC1
InChIInChI=1S/C13H18N2O2.2ClH/c16-12(17)13(6-2-1-3-7-13)15-10-11-5-4-8-14-9-11;;/h4-5,8-9,15H,1-3,6-7,10H2,(H,16,17);2*1H
InChIKeyUOIPWCQPOATNSA-UHFFFAOYSA-N
XLogP2.80
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 60991600
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CID 71564992
1-(pyridin-3-ylmethylamino)cyclopent-3-ene-1,3-dicarboxylic acid
CID 71579225
2-methyl-1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid
CID 114990010
2-[1-(pyridin-3-ylmethylamino)cyclobutyl]ethanol
CID 115673926
1-(pyridin-3-ylmethylamino)cyclohexane-1-carbonitrile
CID 28702750
1-[(3-bromophenyl)methylamino]cyclopentane-1-carboxylic acid
CID 67025452
1-(pyridin-4-ylmethylamino)cycloheptane-1-carboxamide
CID 75412190
1-[[(2-pyridin-3-ylacetyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435809
1-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylic acid
CID 114990344
1-[(3-hydroxyphenyl)methylamino]cyclobutane-1-carboxylic acid
CID 81167827
3-(pyridin-3-ylmethylcarbamoylamino)oxolane-3-carboxylic acid
CID 64890825

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride?
The IUPAC name of 1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride (CID 53422261) is 1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride.
What is the SMILES notation for 1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride?
The canonical SMILES for 1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride is Cl.Cl.O=C(O)C1(NCc2cccnc2)CCCCC1.
What is the InChIKey of 1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride?
The InChIKey is UOIPWCQPOATNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2.2ClH/c16-12(17)13(6-2-1-3-7-13)15-10-11-5-4-8-14-9-11;;/h4-5,8-9,15H,1-3,6-7,10H2,(H,16,17);2*1H.
What are the key properties of 1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride?
1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride has a molecular weight of 307.22 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride is sourced from PubChem (CID 53422261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).