4-[(heptylamino)methyl]cyclohexane-1-carboxylic acid

C15H29NO2 — CID 19809679

IUPAC4-[(heptylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCCCCCCCNCC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H29NO2/c1-2-3-4-5-6-11-16-12-13-7-9-14(10-8-13)15(17)18/h13-14,16H,2-12H2,1H3,(H,17,18)
InChIKeyGFQLZDBDCCYULG-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.44
Rot. Bonds9

About 4-[(heptylamino)methyl]cyclohexane-1-carboxylic acid

4-[(heptylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 19809679) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 4-[(heptylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(heptylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID19809679
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name4-[(heptylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCCCCCCCNCC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H29NO2/c1-2-3-4-5-6-11-16-12-13-7-9-14(10-8-13)15(17)18/h13-14,16H,2-12H2,1H3,(H,17,18)
InChIKeyGFQLZDBDCCYULG-UHFFFAOYSA-N
XLogP3.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(heptylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(heptylamino)methyl]cyclohexane-1-carboxylic acid (CID 19809679) is 4-[(heptylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(heptylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(heptylamino)methyl]cyclohexane-1-carboxylic acid is CCCCCCCNCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(heptylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is GFQLZDBDCCYULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-2-3-4-5-6-11-16-12-13-7-9-14(10-8-13)15(17)18/h13-14,16H,2-12H2,1H3,(H,17,18).
What are the key properties of 4-[(heptylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(heptylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 255.40 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(heptylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 19809679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).