tert-butyl N-[2-[[(2-chloroacetyl)amino]methyl]phenyl]-N-methylcarbamate

C15H21ClN2O3 — CID 166430200

IUPACtert-butyl N-[2-[[(2-chloroacetyl)amino]methyl]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccccc1CNC(=O)CCl
InChIInChI=1S/C15H21ClN2O3/c1-15(2,3)21-14(20)18(4)12-8-6-5-7-11(12)10-17-13(19)9-16/h5-8H,9-10H2,1-4H3,(H,17,19)
InChIKeyLGMHQJXOZOHBQG-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.91
Rot. Bonds4

About tert-butyl N-[2-[[(2-chloroacetyl)amino]methyl]phenyl]-N-methylcarbamate

tert-butyl N-[2-[[(2-chloroacetyl)amino]methyl]phenyl]-N-methylcarbamate (PubChem CID 166430200) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2-chloroacetyl)amino]methyl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2-chloroacetyl)amino]methyl]phenyl]-N-methylcarbamate
PubChem CID166430200
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Nametert-butyl N-[2-[[(2-chloroacetyl)amino]methyl]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccccc1CNC(=O)CCl
InChIInChI=1S/C15H21ClN2O3/c1-15(2,3)21-14(20)18(4)12-8-6-5-7-11(12)10-17-13(19)9-16/h5-8H,9-10H2,1-4H3,(H,17,19)
InChIKeyLGMHQJXOZOHBQG-UHFFFAOYSA-N
XLogP2.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(2-methylphenyl)methyl]acetamide
CID 9291148
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylcarbamate
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tert-butyl N-[2-(12-hydroxydodecoxymethyl)phenyl]-N-methylcarbamate
CID 10598289
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
2-chloro-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 57455734
methyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate
CID 166409208
tert-butyl N-[2-(hydroxymethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232071
tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate
CID 118895154
tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
CID 107248645
N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162010
propan-2-yl N-methyl-N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]carbamate
CID 142061604
tert-butyl N-[2-[(2-chlorophenyl)methylamino]ethyl]-N-methylcarbamate
CID 103638800

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2-chloroacetyl)amino]methyl]phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[(2-chloroacetyl)amino]methyl]phenyl]-N-methylcarbamate (CID 166430200) is tert-butyl N-[2-[[(2-chloroacetyl)amino]methyl]phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2-chloroacetyl)amino]methyl]phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[(2-chloroacetyl)amino]methyl]phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccccc1CNC(=O)CCl.
What is the InChIKey of tert-butyl N-[2-[[(2-chloroacetyl)amino]methyl]phenyl]-N-methylcarbamate?
The InChIKey is LGMHQJXOZOHBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-15(2,3)21-14(20)18(4)12-8-6-5-7-11(12)10-17-13(19)9-16/h5-8H,9-10H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[2-[[(2-chloroacetyl)amino]methyl]phenyl]-N-methylcarbamate?
tert-butyl N-[2-[[(2-chloroacetyl)amino]methyl]phenyl]-N-methylcarbamate has a molecular weight of 312.80 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2-chloroacetyl)amino]methyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 166430200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).