tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate

C18H23N3O2 — CID 118139364

IUPACtert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2ccnc(N)c2)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H23N3O2/c1-12-9-13(14-7-8-20-16(19)10-14)5-6-15(12)11-21-17(22)23-18(2,3)4/h5-10H,11H2,1-4H3,(H2,19,20)(H,21,22)
InChIKeyKMROSBXUTWOQBX-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.66
Rot. Bonds3

About tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate

tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate (PubChem CID 118139364) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate
PubChem CID118139364
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nametert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2ccnc(N)c2)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H23N3O2/c1-12-9-13(14-7-8-20-16(19)10-14)5-6-15(12)11-21-17(22)23-18(2,3)4/h5-10H,11H2,1-4H3,(H2,19,20)(H,21,22)
InChIKeyKMROSBXUTWOQBX-UHFFFAOYSA-N
XLogP3.66
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate (CID 118139364) is tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate is Cc1cc(-c2ccnc(N)c2)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate?
The InChIKey is KMROSBXUTWOQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12-9-13(14-7-8-20-16(19)10-14)5-6-15(12)11-21-17(22)23-18(2,3)4/h5-10H,11H2,1-4H3,(H2,19,20)(H,21,22).
What are the key properties of tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate?
tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate has a molecular weight of 313.40 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 118139364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).