tert-butyl N-[5-[(2-aminophenyl)methylamino]-2-pyridinyl]carbamate

C17H22N4O2 — CID 107243153

IUPACtert-butyl N-[5-[(2-aminophenyl)methylamino]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NCc2ccccc2N)cn1
InChIInChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)21-15-9-8-13(11-20-15)19-10-12-6-4-5-7-14(12)18/h4-9,11,19H,10,18H2,1-3H3,(H,20,21,22)
InChIKeyMXLUUMBHMDZZTF-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.62
Rot. Bonds4

About tert-butyl N-[5-[(2-aminophenyl)methylamino]-2-pyridinyl]carbamate

tert-butyl N-[5-[(2-aminophenyl)methylamino]-2-pyridinyl]carbamate (PubChem CID 107243153) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-aminophenyl)methylamino]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-aminophenyl)methylamino]-2-pyridinyl]carbamate
PubChem CID107243153
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Nametert-butyl N-[5-[(2-aminophenyl)methylamino]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NCc2ccccc2N)cn1
InChIInChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)21-15-9-8-13(11-20-15)19-10-12-6-4-5-7-14(12)18/h4-9,11,19H,10,18H2,1-3H3,(H,20,21,22)
InChIKeyMXLUUMBHMDZZTF-UHFFFAOYSA-N
XLogP3.62
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate
CID 107239870
tert-butyl N-[6-[(2-chlorophenyl)methylamino]-3-pyridinyl]carbamate
CID 113012243
ethyl N-[5-[(2-methoxyphenyl)methylamino]-2-pyridinyl]carbamate
CID 113027367
tert-butyl N-[5-[(4,5-dibromofuran-2-yl)methylamino]-2-pyridinyl]carbamate
CID 107243072
tert-butyl N-[5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-pyridinyl]carbamate
CID 107243135
methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]butanoate
CID 107243083
tert-butyl N-[5-[(5-bromo-2-pyridinyl)methylamino]-2-pyridinyl]carbamate
CID 103823822
tert-butyl N-[5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-pyridinyl]carbamate
CID 103823852
methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]benzoate
CID 113035292
tert-butyl N-[5-[(5-chlorothiophen-2-yl)methylamino]-2-pyridinyl]carbamate
CID 103823865
tert-butyl N-[5-(1-methylsulfonylpropan-2-ylamino)-2-pyridinyl]carbamate
CID 103936587
tert-butyl N-[5-(3-acetamidoanilino)-2-pyridinyl]carbamate
CID 113035163

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-aminophenyl)methylamino]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2-aminophenyl)methylamino]-2-pyridinyl]carbamate (CID 107243153) is tert-butyl N-[5-[(2-aminophenyl)methylamino]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2-aminophenyl)methylamino]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2-aminophenyl)methylamino]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NCc2ccccc2N)cn1.
What is the InChIKey of tert-butyl N-[5-[(2-aminophenyl)methylamino]-2-pyridinyl]carbamate?
The InChIKey is MXLUUMBHMDZZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)21-15-9-8-13(11-20-15)19-10-12-6-4-5-7-14(12)18/h4-9,11,19H,10,18H2,1-3H3,(H,20,21,22).
What are the key properties of tert-butyl N-[5-[(2-aminophenyl)methylamino]-2-pyridinyl]carbamate?
tert-butyl N-[5-[(2-aminophenyl)methylamino]-2-pyridinyl]carbamate has a molecular weight of 314.39 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-aminophenyl)methylamino]-2-pyridinyl]carbamate is sourced from PubChem (CID 107243153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).