tert-butyl N-[(2-chloro-6-methoxyphenyl)methylamino]carbamate

C13H19ClN2O3 — CID 107236678

IUPACtert-butyl N-[(2-chloro-6-methoxyphenyl)methylamino]carbamate
SMILESCOc1cccc(Cl)c1CNNC(=O)OC(C)(C)C
InChIInChI=1S/C13H19ClN2O3/c1-13(2,3)19-12(17)16-15-8-9-10(14)6-5-7-11(9)18-4/h5-7,15H,8H2,1-4H3,(H,16,17)
InChIKeyKDRCEVDDBRLERN-UHFFFAOYSA-N
MW286.76 g/mol
LogP2.88
Rot. Bonds4

About tert-butyl N-[(2-chloro-6-methoxyphenyl)methylamino]carbamate

tert-butyl N-[(2-chloro-6-methoxyphenyl)methylamino]carbamate (PubChem CID 107236678) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is tert-butyl N-[(2-chloro-6-methoxyphenyl)methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-chloro-6-methoxyphenyl)methylamino]carbamate
PubChem CID107236678
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Nametert-butyl N-[(2-chloro-6-methoxyphenyl)methylamino]carbamate
SMILESCOc1cccc(Cl)c1CNNC(=O)OC(C)(C)C
InChIInChI=1S/C13H19ClN2O3/c1-13(2,3)19-12(17)16-15-8-9-10(14)6-5-7-11(9)18-4/h5-7,15H,8H2,1-4H3,(H,16,17)
InChIKeyKDRCEVDDBRLERN-UHFFFAOYSA-N
XLogP2.88
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[(2-chloro-6-methoxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103740278
tert-butyl 2-[(2-chloro-6-methoxyphenyl)methylamino]acetate
CID 115635465
methyl N-[(2-chloro-6-methoxyphenyl)methyl]carbamate
CID 103292136
methyl 2-[(2-chloro-6-methoxyphenyl)methylamino]-2-methylpropanoate
CID 113456323
tert-butyl N-[(2-chloro-3,4-dimethoxyphenyl)methylamino]carbamate
CID 107236645
1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea
CID 103293245
tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate
CID 107237065
methyl 2-(2-chloro-6-methoxyphenyl)acetate
CID 170997137
N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 115676191
(E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide
CID 103292106
2-amino-3-[(2-chloro-6-methoxyphenyl)methylamino]propanamide
CID 103292977
N-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 104827613

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-chloro-6-methoxyphenyl)methylamino]carbamate?
The IUPAC name of tert-butyl N-[(2-chloro-6-methoxyphenyl)methylamino]carbamate (CID 107236678) is tert-butyl N-[(2-chloro-6-methoxyphenyl)methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(2-chloro-6-methoxyphenyl)methylamino]carbamate?
The canonical SMILES for tert-butyl N-[(2-chloro-6-methoxyphenyl)methylamino]carbamate is COc1cccc(Cl)c1CNNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-chloro-6-methoxyphenyl)methylamino]carbamate?
The InChIKey is KDRCEVDDBRLERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-13(2,3)19-12(17)16-15-8-9-10(14)6-5-7-11(9)18-4/h5-7,15H,8H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[(2-chloro-6-methoxyphenyl)methylamino]carbamate?
tert-butyl N-[(2-chloro-6-methoxyphenyl)methylamino]carbamate has a molecular weight of 286.76 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-chloro-6-methoxyphenyl)methylamino]carbamate is sourced from PubChem (CID 107236678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).