tert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate

C21H23BrN2O2 — CID 122382364

IUPACtert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1c2ccccc2C=C[C@@H]1Nc1ccc(Br)cc1
InChIInChI=1S/C21H23BrN2O2/c1-21(2,3)26-20(25)24-19-17-7-5-4-6-14(17)8-13-18(19)23-16-11-9-15(22)10-12-16/h4-13,18-19,23H,1-3H3,(H,24,25)/t18-,19-/m0/s1
InChIKeyQNTMXOWWJWBELC-OALUTQOASA-N
MW415.33 g/mol
LogP5.52
Rot. Bonds3

About tert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate

tert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate (PubChem CID 122382364) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate
PubChem CID122382364
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Nametert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1c2ccccc2C=C[C@@H]1Nc1ccc(Br)cc1
InChIInChI=1S/C21H23BrN2O2/c1-21(2,3)26-20(25)24-19-17-7-5-4-6-14(17)8-13-18(19)23-16-11-9-15(22)10-12-16/h4-13,18-19,23H,1-3H3,(H,24,25)/t18-,19-/m0/s1
InChIKeyQNTMXOWWJWBELC-OALUTQOASA-N
XLogP5.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.33
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R,2S)-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate
CID 134948268
tert-butyl N-[(1R,2S)-2-piperidin-4-yl-1,2-dihydronaphthalen-1-yl]carbamate
CID 102588118
tert-butyl N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142301737
tert-butyl N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 163763965
tert-butyl N-[(2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 176982067
tert-butyl N-[(2S,3R,4R)-2-(4-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 102338506
tert-butyl N-[(1R,2S)-6,7-dibromo-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate
CID 134948270
tert-butyl N-[(1S,2R)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-yl]carbamate
CID 11326505
(2S)-2-[(1S)-6-bromo-1H-inden-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 175153212
tert-butyl N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 28875372
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl N-[(1R,2S,3R,4R)-3-bromo-2-ethynyl-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 102412305

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate (CID 122382364) is tert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1c2ccccc2C=C[C@@H]1Nc1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate?
The InChIKey is QNTMXOWWJWBELC-OALUTQOASA-N. The full InChI is InChI=1S/C21H23BrN2O2/c1-21(2,3)26-20(25)24-19-17-7-5-4-6-14(17)8-13-18(19)23-16-11-9-15(22)10-12-16/h4-13,18-19,23H,1-3H3,(H,24,25)/t18-,19-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate?
tert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate has a molecular weight of 415.33 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 122382364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).