tert-butyl N-(5-amino-3-chloro-2-methylphenyl)carbamate

C12H17ClN2O2 — CID 172602283

IUPACtert-butyl N-(5-amino-3-chloro-2-methylphenyl)carbamate
SMILESCc1c(Cl)cc(N)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H17ClN2O2/c1-7-9(13)5-8(14)6-10(7)15-11(16)17-12(2,3)4/h5-6H,14H2,1-4H3,(H,15,16)
InChIKeyCDAPOIODXBZFQR-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.58
Rot. Bonds1

About tert-butyl N-(5-amino-3-chloro-2-methylphenyl)carbamate

tert-butyl N-(5-amino-3-chloro-2-methylphenyl)carbamate (PubChem CID 172602283) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is tert-butyl N-(5-amino-3-chloro-2-methylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-amino-3-chloro-2-methylphenyl)carbamate
PubChem CID172602283
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Nametert-butyl N-(5-amino-3-chloro-2-methylphenyl)carbamate
SMILESCc1c(Cl)cc(N)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H17ClN2O2/c1-7-9(13)5-8(14)6-10(7)15-11(16)17-12(2,3)4/h5-6H,14H2,1-4H3,(H,15,16)
InChIKeyCDAPOIODXBZFQR-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-(2-amino-5-chloro-4-methylphenyl)carbamate
CID 69489430
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate
CID 130520747
tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate
CID 54307366
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-[2-chloro-4-(chloromethyl)phenyl]carbamate
CID 117236536
tert-butyl N-[5-amino-2-(4-aminophenyl)phenyl]carbamate
CID 68786363
tert-butyl N-(5-chloro-4-methoxy-2-methylphenyl)carbamate
CID 69097022
tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate
CID 22048539
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-amino-3-chloro-2-methylphenyl)carbamate?
The IUPAC name of tert-butyl N-(5-amino-3-chloro-2-methylphenyl)carbamate (CID 172602283) is tert-butyl N-(5-amino-3-chloro-2-methylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(5-amino-3-chloro-2-methylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(5-amino-3-chloro-2-methylphenyl)carbamate is Cc1c(Cl)cc(N)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(5-amino-3-chloro-2-methylphenyl)carbamate?
The InChIKey is CDAPOIODXBZFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-7-9(13)5-8(14)6-10(7)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-(5-amino-3-chloro-2-methylphenyl)carbamate?
tert-butyl N-(5-amino-3-chloro-2-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-(5-amino-3-chloro-2-methylphenyl)carbamate is sourced from PubChem (CID 172602283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).