4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate

C17H20Br2N2O2 — CID 158972622

IUPAC4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)cc1.Nc1ccc(Br)cc1
InChIInChI=1S/C11H14BrNO2.C6H6BrN/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;7-5-1-3-6(8)4-2-5/h4-7H,1-3H3,(H,13,14);1-4H,8H2
InChIKeyJNZSSSXZIAWICN-UHFFFAOYSA-N
MW444.17 g/mol
LogP5.83
Rot. Bonds1

About 4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate

4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate (PubChem CID 158972622) has the molecular formula C17H20Br2N2O2 and a molecular weight of 444.17 g/mol. Its IUPAC name is 4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate.

Molecular Properties

Compound Name4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
PubChem CID158972622
Molecular FormulaC17H20Br2N2O2
Molecular Weight444.17 g/mol
Exact Mass441.99
IUPAC Name4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)cc1.Nc1ccc(Br)cc1
InChIInChI=1S/C11H14BrNO2.C6H6BrN/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;7-5-1-3-6(8)4-2-5/h4-7H,1-3H3,(H,13,14);1-4H,8H2
InChIKeyJNZSSSXZIAWICN-UHFFFAOYSA-N
XLogP5.83
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.17
LogP ≤ 55.83
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-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate
CID 59266671
tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate
CID 159167301
1-(4-aminophenyl)-3-(4-bromophenyl)urea
CID 43469017
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl N-[4-[2-amino-4-[(4-bromophenyl)carbamoyl]phenoxy]phenyl]carbamate
CID 67040083
tert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate
CID 68784282
tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate
CID 86597246
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
tert-butyl N-[4-(bromomethoxy)phenyl]carbamate
CID 142798016

Frequently Asked Questions

What is the IUPAC name of 4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate?
The IUPAC name of 4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate (CID 158972622) is 4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate.
What is the SMILES notation for 4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate?
The canonical SMILES for 4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate is CC(C)(C)OC(=O)Nc1ccc(Br)cc1.Nc1ccc(Br)cc1.
What is the InChIKey of 4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate?
The InChIKey is JNZSSSXZIAWICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2.C6H6BrN/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;7-5-1-3-6(8)4-2-5/h4-7H,1-3H3,(H,13,14);1-4H,8H2.
What are the key properties of 4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate?
4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate has a molecular weight of 444.17 g/mol, XLogP of 5.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate is sourced from PubChem (CID 158972622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).