tert-butyl 2-[(2-amino-4-methylanilino)methyl]morpholine-4-carboxylate

C17H27N3O3 — CID 67170277

IUPACtert-butyl 2-[(2-amino-4-methylanilino)methyl]morpholine-4-carboxylate
SMILESCc1ccc(NCC2CN(C(=O)OC(C)(C)C)CCO2)c(N)c1
InChIInChI=1S/C17H27N3O3/c1-12-5-6-15(14(18)9-12)19-10-13-11-20(7-8-22-13)16(21)23-17(2,3)4/h5-6,9,13,19H,7-8,10-11,18H2,1-4H3
InChIKeyOVRBKEFYHMHZTJ-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.63
Rot. Bonds3

About tert-butyl 2-[(2-amino-4-methylanilino)methyl]morpholine-4-carboxylate

tert-butyl 2-[(2-amino-4-methylanilino)methyl]morpholine-4-carboxylate (PubChem CID 67170277) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl 2-[(2-amino-4-methylanilino)methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-amino-4-methylanilino)methyl]morpholine-4-carboxylate
PubChem CID67170277
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl 2-[(2-amino-4-methylanilino)methyl]morpholine-4-carboxylate
SMILESCc1ccc(NCC2CN(C(=O)OC(C)(C)C)CCO2)c(N)c1
InChIInChI=1S/C17H27N3O3/c1-12-5-6-15(14(18)9-12)19-10-13-11-20(7-8-22-13)16(21)23-17(2,3)4/h5-6,9,13,19H,7-8,10-11,18H2,1-4H3
InChIKeyOVRBKEFYHMHZTJ-UHFFFAOYSA-N
XLogP2.63
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-amino-4-methylanilino)methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[(2-amino-4-methylanilino)methyl]morpholine-4-carboxylate (CID 67170277) is tert-butyl 2-[(2-amino-4-methylanilino)methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-amino-4-methylanilino)methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-amino-4-methylanilino)methyl]morpholine-4-carboxylate is Cc1ccc(NCC2CN(C(=O)OC(C)(C)C)CCO2)c(N)c1.
What is the InChIKey of tert-butyl 2-[(2-amino-4-methylanilino)methyl]morpholine-4-carboxylate?
The InChIKey is OVRBKEFYHMHZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-12-5-6-15(14(18)9-12)19-10-13-11-20(7-8-22-13)16(21)23-17(2,3)4/h5-6,9,13,19H,7-8,10-11,18H2,1-4H3.
What are the key properties of tert-butyl 2-[(2-amino-4-methylanilino)methyl]morpholine-4-carboxylate?
tert-butyl 2-[(2-amino-4-methylanilino)methyl]morpholine-4-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-amino-4-methylanilino)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 67170277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).