3-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]amino]propanoic acid

C16H30N2O2 — CID 22750449

IUPAC3-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]amino]propanoic acid
SMILESNC1CCC(CC2CCC(NCCC(=O)O)CC2)CC1
InChIInChI=1S/C16H30N2O2/c17-14-5-1-12(2-6-14)11-13-3-7-15(8-4-13)18-10-9-16(19)20/h12-15,18H,1-11,17H2,(H,19,20)
InChIKeyOYEVWPJBMMGTKO-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.52
Rot. Bonds6

About 3-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]amino]propanoic acid

3-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]amino]propanoic acid (PubChem CID 22750449) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 3-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]amino]propanoic acid
PubChem CID22750449
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name3-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]amino]propanoic acid
SMILESNC1CCC(CC2CCC(NCCC(=O)O)CC2)CC1
InChIInChI=1S/C16H30N2O2/c17-14-5-1-12(2-6-14)11-13-3-7-15(8-4-13)18-10-9-16(19)20/h12-15,18H,1-11,17H2,(H,19,20)
InChIKeyOYEVWPJBMMGTKO-UHFFFAOYSA-N
XLogP2.52
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]amino]propanoic acid (CID 22750449) is 3-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]amino]propanoic acid is NC1CCC(CC2CCC(NCCC(=O)O)CC2)CC1.
What is the InChIKey of 3-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]amino]propanoic acid?
The InChIKey is OYEVWPJBMMGTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c17-14-5-1-12(2-6-14)11-13-3-7-15(8-4-13)18-10-9-16(19)20/h12-15,18H,1-11,17H2,(H,19,20).
What are the key properties of 3-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]amino]propanoic acid?
3-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]amino]propanoic acid has a molecular weight of 282.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]amino]propanoic acid is sourced from PubChem (CID 22750449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).