2-[1-[(butan-2-ylamino)methyl]cyclohexyl]acetic acid

C13H25NO2 — CID 79694227

IUPAC2-[1-[(butan-2-ylamino)methyl]cyclohexyl]acetic acid
SMILESCCC(C)NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C13H25NO2/c1-3-11(2)14-10-13(9-12(15)16)7-5-4-6-8-13/h11,14H,3-10H2,1-2H3,(H,15,16)
InChIKeyQOJYMUBSOWDOLL-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.80
Rot. Bonds6

About 2-[1-[(butan-2-ylamino)methyl]cyclohexyl]acetic acid

2-[1-[(butan-2-ylamino)methyl]cyclohexyl]acetic acid (PubChem CID 79694227) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-[1-[(butan-2-ylamino)methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(butan-2-ylamino)methyl]cyclohexyl]acetic acid
PubChem CID79694227
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-[1-[(butan-2-ylamino)methyl]cyclohexyl]acetic acid
SMILESCCC(C)NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C13H25NO2/c1-3-11(2)14-10-13(9-12(15)16)7-5-4-6-8-13/h11,14H,3-10H2,1-2H3,(H,15,16)
InChIKeyQOJYMUBSOWDOLL-UHFFFAOYSA-N
XLogP2.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(butan-2-ylamino)methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(butan-2-ylamino)methyl]cyclohexyl]acetic acid (CID 79694227) is 2-[1-[(butan-2-ylamino)methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(butan-2-ylamino)methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(butan-2-ylamino)methyl]cyclohexyl]acetic acid is CCC(C)NCC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[(butan-2-ylamino)methyl]cyclohexyl]acetic acid?
The InChIKey is QOJYMUBSOWDOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-11(2)14-10-13(9-12(15)16)7-5-4-6-8-13/h11,14H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-[(butan-2-ylamino)methyl]cyclohexyl]acetic acid?
2-[1-[(butan-2-ylamino)methyl]cyclohexyl]acetic acid has a molecular weight of 227.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(butan-2-ylamino)methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 79694227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).