tert-butyl N-[2-[2-(chloromethyl)-3-methylanilino]-2-oxoethyl]carbamate

C15H21ClN2O3 — CID 14368472

IUPACtert-butyl N-[2-[2-(chloromethyl)-3-methylanilino]-2-oxoethyl]carbamate
SMILESCc1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1CCl
InChIInChI=1S/C15H21ClN2O3/c1-10-6-5-7-12(11(10)8-16)18-13(19)9-17-14(20)21-15(2,3)4/h5-7H,8-9H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyWVUVJRYAVNKOCN-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.20
Rot. Bonds4

About tert-butyl N-[2-[2-(chloromethyl)-3-methylanilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-(chloromethyl)-3-methylanilino]-2-oxoethyl]carbamate (PubChem CID 14368472) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(chloromethyl)-3-methylanilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(chloromethyl)-3-methylanilino]-2-oxoethyl]carbamate
PubChem CID14368472
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Nametert-butyl N-[2-[2-(chloromethyl)-3-methylanilino]-2-oxoethyl]carbamate
SMILESCc1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1CCl
InChIInChI=1S/C15H21ClN2O3/c1-10-6-5-7-12(11(10)8-16)18-13(19)9-17-14(20)21-15(2,3)4/h5-7H,8-9H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyWVUVJRYAVNKOCN-UHFFFAOYSA-N
XLogP3.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(2,3-dimethylanilino)-2-oxoethyl]carbamate
CID 23200830
tert-butyl N-[2-[2-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]carbamate
CID 108917414
tert-butyl N-[2-(hydroxymethyl)-3-methylphenyl]carbamate
CID 14368463
tert-butyl N-[2-[2-[[[2-(2-methylphenyl)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918147
tert-butyl N-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)ethyl]carbamate
CID 60596283
tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate
CID 117236552
tert-butyl N-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]carbamate
CID 47451260
tert-butyl N-[2-[2-[[(E)-but-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917462
tert-butyl N-[2-[2-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917369
tert-butyl N-[2-[2-[(3-methylbenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917372
methyl N-[2-(2-methylanilino)-2-oxoethyl]carbamate
CID 112996068
tert-butyl N-[2-(2,6-diethylanilino)-2-oxoethyl]carbamate
CID 112997331

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(chloromethyl)-3-methylanilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(chloromethyl)-3-methylanilino]-2-oxoethyl]carbamate (CID 14368472) is tert-butyl N-[2-[2-(chloromethyl)-3-methylanilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(chloromethyl)-3-methylanilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(chloromethyl)-3-methylanilino]-2-oxoethyl]carbamate is Cc1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1CCl.
What is the InChIKey of tert-butyl N-[2-[2-(chloromethyl)-3-methylanilino]-2-oxoethyl]carbamate?
The InChIKey is WVUVJRYAVNKOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-10-6-5-7-12(11(10)8-16)18-13(19)9-17-14(20)21-15(2,3)4/h5-7H,8-9H2,1-4H3,(H,17,20)(H,18,19).
What are the key properties of tert-butyl N-[2-[2-(chloromethyl)-3-methylanilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-(chloromethyl)-3-methylanilino]-2-oxoethyl]carbamate has a molecular weight of 312.80 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(chloromethyl)-3-methylanilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 14368472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).