tert-butyl 4-(2-aminoanilino)-2-methylpiperidine-1-carboxylate

C17H27N3O2 — CID 118209044

IUPACtert-butyl 4-(2-aminoanilino)-2-methylpiperidine-1-carboxylate
SMILESCC1CC(Nc2ccccc2N)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O2/c1-12-11-13(19-15-8-6-5-7-14(15)18)9-10-20(12)16(21)22-17(2,3)4/h5-8,12-13,19H,9-11,18H2,1-4H3
InChIKeyIWTOEQXSTOFJAU-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.47
Rot. Bonds2

About tert-butyl 4-(2-aminoanilino)-2-methylpiperidine-1-carboxylate

tert-butyl 4-(2-aminoanilino)-2-methylpiperidine-1-carboxylate (PubChem CID 118209044) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 4-(2-aminoanilino)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-aminoanilino)-2-methylpiperidine-1-carboxylate
PubChem CID118209044
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nametert-butyl 4-(2-aminoanilino)-2-methylpiperidine-1-carboxylate
SMILESCC1CC(Nc2ccccc2N)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O2/c1-12-11-13(19-15-8-6-5-7-14(15)18)9-10-20(12)16(21)22-17(2,3)4/h5-8,12-13,19H,9-11,18H2,1-4H3
InChIKeyIWTOEQXSTOFJAU-UHFFFAOYSA-N
XLogP3.47
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate
CID 97305072
tert-butyl 4-(cycloheptylamino)-2-methylpiperidine-1-carboxylate
CID 107094439
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate
CID 134843665
tert-butyl 4-[[3-[(4-fluorophenyl)methyl]pyrazin-2-yl]amino]-2-methylpiperidine-1-carboxylate
CID 156875468
tert-butyl 4-[(4-aminonaphthalen-1-yl)amino]piperidine-1-carboxylate
CID 130377904
tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate
CID 175815373
tert-butyl 2-methyl-4-(oxan-4-ylamino)piperidine-1-carboxylate
CID 107094474
tert-butyl 2-methyl-4-[(1-methylimidazol-2-yl)methylamino]piperidine-1-carboxylate
CID 107095292
tert-butyl 2-methyl-4-[1-(1H-pyrazol-5-yl)ethylamino]piperidine-1-carboxylate
CID 107255144
tert-butyl (2R)-2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 34178068

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-aminoanilino)-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-aminoanilino)-2-methylpiperidine-1-carboxylate (CID 118209044) is tert-butyl 4-(2-aminoanilino)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-aminoanilino)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-aminoanilino)-2-methylpiperidine-1-carboxylate is CC1CC(Nc2ccccc2N)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(2-aminoanilino)-2-methylpiperidine-1-carboxylate?
The InChIKey is IWTOEQXSTOFJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-12-11-13(19-15-8-6-5-7-14(15)18)9-10-20(12)16(21)22-17(2,3)4/h5-8,12-13,19H,9-11,18H2,1-4H3.
What are the key properties of tert-butyl 4-(2-aminoanilino)-2-methylpiperidine-1-carboxylate?
tert-butyl 4-(2-aminoanilino)-2-methylpiperidine-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-aminoanilino)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 118209044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).