4-[(but-1-en-2-ylamino)methyl]cyclohexane-1-carboxylic acid

C12H21NO2 — CID 142009173

IUPAC4-[(but-1-en-2-ylamino)methyl]cyclohexane-1-carboxylic acid
SMILESC=C(CC)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H21NO2/c1-3-9(2)13-8-10-4-6-11(7-5-10)12(14)15/h10-11,13H,2-8H2,1H3,(H,14,15)
InChIKeyLNWKAJIVNLXYBW-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.39
Rot. Bonds5

About 4-[(but-1-en-2-ylamino)methyl]cyclohexane-1-carboxylic acid

4-[(but-1-en-2-ylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 142009173) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 4-[(but-1-en-2-ylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(but-1-en-2-ylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID142009173
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name4-[(but-1-en-2-ylamino)methyl]cyclohexane-1-carboxylic acid
SMILESC=C(CC)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H21NO2/c1-3-9(2)13-8-10-4-6-11(7-5-10)12(14)15/h10-11,13H,2-8H2,1H3,(H,14,15)
InChIKeyLNWKAJIVNLXYBW-UHFFFAOYSA-N
XLogP2.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(but-1-en-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(but-1-en-2-ylamino)methyl]cyclohexane-1-carboxylic acid (CID 142009173) is 4-[(but-1-en-2-ylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(but-1-en-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(but-1-en-2-ylamino)methyl]cyclohexane-1-carboxylic acid is C=C(CC)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(but-1-en-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is LNWKAJIVNLXYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-9(2)13-8-10-4-6-11(7-5-10)12(14)15/h10-11,13H,2-8H2,1H3,(H,14,15).
What are the key properties of 4-[(but-1-en-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(but-1-en-2-ylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 211.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(but-1-en-2-ylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142009173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).