tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate

C15H23BrN2O2 — CID 103389943

IUPACtert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
SMILESCc1ccc(NC(C)CNC(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C15H23BrN2O2/c1-10-6-7-12(8-13(10)16)18-11(2)9-17-14(19)20-15(3,4)5/h6-8,11,18H,9H2,1-5H3,(H,17,19)
InChIKeyMROSLRLMBONRHM-UHFFFAOYSA-N
MW343.27 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate

tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate (PubChem CID 103389943) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
PubChem CID103389943
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Nametert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
SMILESCc1ccc(NC(C)CNC(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C15H23BrN2O2/c1-10-6-7-12(8-13(10)16)18-11(2)9-17-14(19)20-15(3,4)5/h6-8,11,18H,9H2,1-5H3,(H,17,19)
InChIKeyMROSLRLMBONRHM-UHFFFAOYSA-N
XLogP4.08
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(3,5-dimethylanilino)propyl]carbamate
CID 103387276
tert-butyl N-[2-(4-acetamido-3-methylanilino)propyl]carbamate
CID 103387940
tert-butyl N-[2-[4-(ethylcarbamoyl)anilino]propyl]carbamate
CID 103388662
tert-butyl N-[2-[3-(methylcarbamoyl)anilino]propyl]carbamate
CID 103387419
tert-butyl N-[2-(3-pyrrol-1-ylanilino)propyl]carbamate
CID 103388732
tert-butyl N-[2-[4-chloro-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387744
tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate
CID 107632654
tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387055
tert-butyl N-[2-(4-ethoxy-3-methoxyanilino)propyl]carbamate
CID 103388467
tert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158687232
tert-butyl N-[2-[4-(2-cyanopropan-2-yl)anilino]propyl]carbamate
CID 103387974
tert-butyl N-[2-(4-fluoro-2-methylanilino)propyl]carbamate
CID 103387299

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate (CID 103389943) is tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate is Cc1ccc(NC(C)CNC(=O)OC(C)(C)C)cc1Br.
What is the InChIKey of tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate?
The InChIKey is MROSLRLMBONRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-10-6-7-12(8-13(10)16)18-11(2)9-17-14(19)20-15(3,4)5/h6-8,11,18H,9H2,1-5H3,(H,17,19).
What are the key properties of tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate?
tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate has a molecular weight of 343.27 g/mol, XLogP of 4.08, 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-(3-bromo-4-methylanilino)propyl]carbamate is sourced from PubChem (CID 103389943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).