tert-butyl N-[(3-amino-5-methylphenyl)methyl]-N-propan-2-ylcarbamate

C16H26N2O2 — CID 69080435

IUPACtert-butyl N-[(3-amino-5-methylphenyl)methyl]-N-propan-2-ylcarbamate
SMILESCc1cc(N)cc(CN(C(=O)OC(C)(C)C)C(C)C)c1
InChIInChI=1S/C16H26N2O2/c1-11(2)18(15(19)20-16(4,5)6)10-13-7-12(3)8-14(17)9-13/h7-9,11H,10,17H2,1-6H3
InChIKeyIKTWNVJEJCFEMR-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl N-[(3-amino-5-methylphenyl)methyl]-N-propan-2-ylcarbamate

tert-butyl N-[(3-amino-5-methylphenyl)methyl]-N-propan-2-ylcarbamate (PubChem CID 69080435) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is tert-butyl N-[(3-amino-5-methylphenyl)methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-amino-5-methylphenyl)methyl]-N-propan-2-ylcarbamate
PubChem CID69080435
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nametert-butyl N-[(3-amino-5-methylphenyl)methyl]-N-propan-2-ylcarbamate
SMILESCc1cc(N)cc(CN(C(=O)OC(C)(C)C)C(C)C)c1
InChIInChI=1S/C16H26N2O2/c1-11(2)18(15(19)20-16(4,5)6)10-13-7-12(3)8-14(17)9-13/h7-9,11H,10,17H2,1-6H3
InChIKeyIKTWNVJEJCFEMR-UHFFFAOYSA-N
XLogP3.72
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3-amino-5-methylphenyl)methyl]-N-propan-2-ylcarbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 23506958
2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid
CID 170835837
tert-butyl N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-propan-2-ylcarbamate
CID 139292210
tert-butyl N-(naphthalen-1-ylmethyl)-N-propan-2-ylcarbamate
CID 102492141
methyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 43460059
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245970
tert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate
CID 69079007
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107246007
tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate
CID 87834368

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-amino-5-methylphenyl)methyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[(3-amino-5-methylphenyl)methyl]-N-propan-2-ylcarbamate (CID 69080435) is tert-butyl N-[(3-amino-5-methylphenyl)methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[(3-amino-5-methylphenyl)methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[(3-amino-5-methylphenyl)methyl]-N-propan-2-ylcarbamate is Cc1cc(N)cc(CN(C(=O)OC(C)(C)C)C(C)C)c1.
What is the InChIKey of tert-butyl N-[(3-amino-5-methylphenyl)methyl]-N-propan-2-ylcarbamate?
The InChIKey is IKTWNVJEJCFEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-11(2)18(15(19)20-16(4,5)6)10-13-7-12(3)8-14(17)9-13/h7-9,11H,10,17H2,1-6H3.
What are the key properties of tert-butyl N-[(3-amino-5-methylphenyl)methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[(3-amino-5-methylphenyl)methyl]-N-propan-2-ylcarbamate has a molecular weight of 278.40 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-amino-5-methylphenyl)methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 69080435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).