propan-2-yl 3-amino-4-(cyclohexylamino)benzoate

C16H24N2O2 — CID 100620581

IUPACpropan-2-yl 3-amino-4-(cyclohexylamino)benzoate
SMILESCC(C)OC(=O)c1ccc(NC2CCCCC2)c(N)c1
InChIInChI=1S/C16H24N2O2/c1-11(2)20-16(19)12-8-9-15(14(17)10-12)18-13-6-4-3-5-7-13/h8-11,13,18H,3-7,17H2,1-2H3
InChIKeyZGYXYCNAILKDPE-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.58
Rot. Bonds4

About propan-2-yl 3-amino-4-(cyclohexylamino)benzoate

propan-2-yl 3-amino-4-(cyclohexylamino)benzoate (PubChem CID 100620581) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is propan-2-yl 3-amino-4-(cyclohexylamino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-amino-4-(cyclohexylamino)benzoate
PubChem CID100620581
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namepropan-2-yl 3-amino-4-(cyclohexylamino)benzoate
SMILESCC(C)OC(=O)c1ccc(NC2CCCCC2)c(N)c1
InChIInChI=1S/C16H24N2O2/c1-11(2)20-16(19)12-8-9-15(14(17)10-12)18-13-6-4-3-5-7-13/h8-11,13,18H,3-7,17H2,1-2H3
InChIKeyZGYXYCNAILKDPE-UHFFFAOYSA-N
XLogP3.58
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
propan-2-yl 4-(2-adamantylamino)-3-aminobenzoate
CID 118143419
3-amino-4-(cyclooctylamino)benzoic acid
CID 54887805
methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate
CID 61468296
2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(cyclopentylamino)benzoate
CID 54578968
3-amino-4-[(4-methylcycloheptyl)amino]benzoic acid
CID 114101708
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
ethyl 3-bromo-4-(cyclooctylamino)benzoate
CID 43684308
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate
CID 61322016
3-amino-4-(1-cyclohexylethylamino)-N-methylbenzamide
CID 82989134
5-amino-2-(cyclooctylamino)-N-propan-2-ylbenzamide
CID 100655389
3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 54887632

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-amino-4-(cyclohexylamino)benzoate?
The IUPAC name of propan-2-yl 3-amino-4-(cyclohexylamino)benzoate (CID 100620581) is propan-2-yl 3-amino-4-(cyclohexylamino)benzoate.
What is the SMILES notation for propan-2-yl 3-amino-4-(cyclohexylamino)benzoate?
The canonical SMILES for propan-2-yl 3-amino-4-(cyclohexylamino)benzoate is CC(C)OC(=O)c1ccc(NC2CCCCC2)c(N)c1.
What is the InChIKey of propan-2-yl 3-amino-4-(cyclohexylamino)benzoate?
The InChIKey is ZGYXYCNAILKDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-11(2)20-16(19)12-8-9-15(14(17)10-12)18-13-6-4-3-5-7-13/h8-11,13,18H,3-7,17H2,1-2H3.
What are the key properties of propan-2-yl 3-amino-4-(cyclohexylamino)benzoate?
propan-2-yl 3-amino-4-(cyclohexylamino)benzoate has a molecular weight of 276.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-amino-4-(cyclohexylamino)benzoate is sourced from PubChem (CID 100620581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).