propan-2-yl 4-(2-adamantylamino)-3-aminobenzoate

C20H28N2O2 — CID 118143419

IUPACpropan-2-yl 4-(2-adamantylamino)-3-aminobenzoate
SMILESCC(C)OC(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(N)c1
InChIInChI=1S/C20H28N2O2/c1-11(2)24-20(23)14-3-4-18(17(21)10-14)22-19-15-6-12-5-13(8-15)9-16(19)7-12/h3-4,10-13,15-16,19,22H,5-9,21H2,1-2H3
InChIKeyAMZVQGUGKJSJCE-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.07
Rot. Bonds4

About propan-2-yl 4-(2-adamantylamino)-3-aminobenzoate

propan-2-yl 4-(2-adamantylamino)-3-aminobenzoate (PubChem CID 118143419) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is propan-2-yl 4-(2-adamantylamino)-3-aminobenzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(2-adamantylamino)-3-aminobenzoate
PubChem CID118143419
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Namepropan-2-yl 4-(2-adamantylamino)-3-aminobenzoate
SMILESCC(C)OC(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(N)c1
InChIInChI=1S/C20H28N2O2/c1-11(2)24-20(23)14-3-4-18(17(21)10-14)22-19-15-6-12-5-13(8-15)9-16(19)7-12/h3-4,10-13,15-16,19,22H,5-9,21H2,1-2H3
InChIKeyAMZVQGUGKJSJCE-UHFFFAOYSA-N
XLogP4.07
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.07
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

propan-2-yl 3-amino-4-(cyclohexylamino)benzoate
CID 100620581
propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride
CID 132648281
propan-2-yl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate
CID 100628805
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
propan-2-yl 2,3-dihydro-1H-indene-5-carboxylate
CID 60704491
ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
methyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate
CID 82736514
methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate
CID 61468296
3-amino-4-propan-2-yloxycarbonylbenzoic acid
CID 154294271
methyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate
CID 61305643
propan-2-yl 1-methyl-2,3-dihydroindole-5-carboxylate
CID 133062973

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2-adamantylamino)-3-aminobenzoate?
The IUPAC name of propan-2-yl 4-(2-adamantylamino)-3-aminobenzoate (CID 118143419) is propan-2-yl 4-(2-adamantylamino)-3-aminobenzoate.
What is the SMILES notation for propan-2-yl 4-(2-adamantylamino)-3-aminobenzoate?
The canonical SMILES for propan-2-yl 4-(2-adamantylamino)-3-aminobenzoate is CC(C)OC(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(N)c1.
What is the InChIKey of propan-2-yl 4-(2-adamantylamino)-3-aminobenzoate?
The InChIKey is AMZVQGUGKJSJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-11(2)24-20(23)14-3-4-18(17(21)10-14)22-19-15-6-12-5-13(8-15)9-16(19)7-12/h3-4,10-13,15-16,19,22H,5-9,21H2,1-2H3.
What are the key properties of propan-2-yl 4-(2-adamantylamino)-3-aminobenzoate?
propan-2-yl 4-(2-adamantylamino)-3-aminobenzoate has a molecular weight of 328.46 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2-adamantylamino)-3-aminobenzoate is sourced from PubChem (CID 118143419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).