methyl 3-amino-4-(cyclohexylamino)benzoate

C14H20N2O2 — CID 4083987

IUPACmethyl 3-amino-4-(cyclohexylamino)benzoate
SMILESCOC(=O)c1ccc(NC2CCCCC2)c(N)c1
InChIInChI=1S/C14H20N2O2/c1-18-14(17)10-7-8-13(12(15)9-10)16-11-5-3-2-4-6-11/h7-9,11,16H,2-6,15H2,1H3
InChIKeyQZHHJKXBIHAXTB-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.80
Rot. Bonds3

About methyl 3-amino-4-(cyclohexylamino)benzoate

methyl 3-amino-4-(cyclohexylamino)benzoate (PubChem CID 4083987) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is methyl 3-amino-4-(cyclohexylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(cyclohexylamino)benzoate
PubChem CID4083987
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namemethyl 3-amino-4-(cyclohexylamino)benzoate
SMILESCOC(=O)c1ccc(NC2CCCCC2)c(N)c1
InChIInChI=1S/C14H20N2O2/c1-18-14(17)10-7-8-13(12(15)9-10)16-11-5-3-2-4-6-11/h7-9,11,16H,2-6,15H2,1H3
InChIKeyQZHHJKXBIHAXTB-UHFFFAOYSA-N
XLogP2.80
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(cyclohexylamino)benzoate?
The IUPAC name of methyl 3-amino-4-(cyclohexylamino)benzoate (CID 4083987) is methyl 3-amino-4-(cyclohexylamino)benzoate.
What is the SMILES notation for methyl 3-amino-4-(cyclohexylamino)benzoate?
The canonical SMILES for methyl 3-amino-4-(cyclohexylamino)benzoate is COC(=O)c1ccc(NC2CCCCC2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(cyclohexylamino)benzoate?
The InChIKey is QZHHJKXBIHAXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-18-14(17)10-7-8-13(12(15)9-10)16-11-5-3-2-4-6-11/h7-9,11,16H,2-6,15H2,1H3.
What are the key properties of methyl 3-amino-4-(cyclohexylamino)benzoate?
methyl 3-amino-4-(cyclohexylamino)benzoate has a molecular weight of 248.33 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(cyclohexylamino)benzoate is sourced from PubChem (CID 4083987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).