tert-butyl N-[1-(3-bromoanilino)-1-cyanopropan-2-yl]carbamate

C15H20BrN3O2 — CID 102730601

IUPACtert-butyl N-[1-(3-bromoanilino)-1-cyanopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(C#N)Nc1cccc(Br)c1
InChIInChI=1S/C15H20BrN3O2/c1-10(18-14(20)21-15(2,3)4)13(9-17)19-12-7-5-6-11(16)8-12/h5-8,10,13,19H,1-4H3,(H,18,20)
InChIKeyKBZHPXHVOJLNSZ-UHFFFAOYSA-N
MW354.25 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl N-[1-(3-bromoanilino)-1-cyanopropan-2-yl]carbamate

tert-butyl N-[1-(3-bromoanilino)-1-cyanopropan-2-yl]carbamate (PubChem CID 102730601) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is tert-butyl N-[1-(3-bromoanilino)-1-cyanopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-bromoanilino)-1-cyanopropan-2-yl]carbamate
PubChem CID102730601
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Nametert-butyl N-[1-(3-bromoanilino)-1-cyanopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(C#N)Nc1cccc(Br)c1
InChIInChI=1S/C15H20BrN3O2/c1-10(18-14(20)21-15(2,3)4)13(9-17)19-12-7-5-6-11(16)8-12/h5-8,10,13,19H,1-4H3,(H,18,20)
InChIKeyKBZHPXHVOJLNSZ-UHFFFAOYSA-N
XLogP3.67
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate
CID 102730592
tert-butyl N-[1-cyano-1-(methylamino)propan-2-yl]carbamate
CID 102730560
tert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate
CID 142873960
tert-butyl N-[4-(3-bromoanilino)cyclohexyl]carbamate
CID 103715349
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
tert-butyl N-[4-amino-3-(3-bromo-5-methylanilino)butan-2-yl]carbamate
CID 107582842
tert-butyl N-[1-cyano-1-(cyclopropylamino)propan-2-yl]carbamate
CID 102730571
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067
tert-butyl N-[3-cyano-3-(3-methylanilino)propyl]carbamate
CID 102730593
tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate
CID 545704
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
CID 122398460
tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate
CID 170565111

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-bromoanilino)-1-cyanopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-bromoanilino)-1-cyanopropan-2-yl]carbamate (CID 102730601) is tert-butyl N-[1-(3-bromoanilino)-1-cyanopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-bromoanilino)-1-cyanopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-bromoanilino)-1-cyanopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(C#N)Nc1cccc(Br)c1.
What is the InChIKey of tert-butyl N-[1-(3-bromoanilino)-1-cyanopropan-2-yl]carbamate?
The InChIKey is KBZHPXHVOJLNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-10(18-14(20)21-15(2,3)4)13(9-17)19-12-7-5-6-11(16)8-12/h5-8,10,13,19H,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[1-(3-bromoanilino)-1-cyanopropan-2-yl]carbamate?
tert-butyl N-[1-(3-bromoanilino)-1-cyanopropan-2-yl]carbamate has a molecular weight of 354.25 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-bromoanilino)-1-cyanopropan-2-yl]carbamate is sourced from PubChem (CID 102730601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).