tert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate

C12H17ClN2O2 — CID 69489430

IUPACtert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate
SMILESCc1cc(N)c(NC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-7-5-9(14)10(6-8(7)13)15-11(16)17-12(2,3)4/h5-6H,14H2,1-4H3,(H,15,16)
InChIKeyMLHCDZJYGMFMKX-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.58
Rot. Bonds1

About tert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate

tert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate (PubChem CID 69489430) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is tert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate
PubChem CID69489430
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Nametert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate
SMILESCc1cc(N)c(NC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-7-5-9(14)10(6-8(7)13)15-11(16)17-12(2,3)4/h5-6H,14H2,1-4H3,(H,15,16)
InChIKeyMLHCDZJYGMFMKX-UHFFFAOYSA-N
XLogP3.58
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(5-amino-3-chloro-2-methylphenyl)carbamate
CID 172602283
tert-butyl N-(5-chloro-4-methoxy-2-methylphenyl)carbamate
CID 69097022
N-(2-amino-5-chloro-4-methylphenyl)-4-tert-butylbenzamide
CID 91687297
tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate
CID 130520747
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
N-(2-amino-5-chloro-4-methylphenyl)-2-chloropropanamide
CID 11630154
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591
tert-butyl N-[2-amino-5-hydroxy-4-(trifluoromethyl)phenyl]carbamate
CID 162534713
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate
CID 54307366
N-(2-amino-5-chloro-4-methylphenyl)-3,5-dichloro-4-methoxybenzamide
CID 91687685

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate?
The IUPAC name of tert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate (CID 69489430) is tert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate is Cc1cc(N)c(NC(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate?
The InChIKey is MLHCDZJYGMFMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-7-5-9(14)10(6-8(7)13)15-11(16)17-12(2,3)4/h5-6H,14H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate?
tert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate has a molecular weight of 256.73 g/mol, XLogP of 3.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate is sourced from PubChem (CID 69489430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).