tert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate

C16H23N3O2 — CID 102730592

IUPACtert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate
SMILESCc1cccc(NC(C#N)C(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23N3O2/c1-11-7-6-8-13(9-11)19-14(10-17)12(2)18-15(20)21-16(3,4)5/h6-9,12,14,19H,1-5H3,(H,18,20)
InChIKeyRIEKQBMHKDZCLO-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.21
Rot. Bonds4

About tert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate

tert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate (PubChem CID 102730592) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate
PubChem CID102730592
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Nametert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate
SMILESCc1cccc(NC(C#N)C(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23N3O2/c1-11-7-6-8-13(9-11)19-14(10-17)12(2)18-15(20)21-16(3,4)5/h6-9,12,14,19H,1-5H3,(H,18,20)
InChIKeyRIEKQBMHKDZCLO-UHFFFAOYSA-N
XLogP3.21
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(3-bromoanilino)-1-cyanopropan-2-yl]carbamate
CID 102730601
tert-butyl N-[3-cyano-3-(3-methylanilino)propyl]carbamate
CID 102730593
tert-butyl N-[1-cyano-1-(methylamino)propan-2-yl]carbamate
CID 102730560
tert-butyl N-[bromo-(3-methylphenyl)methyl]carbamate
CID 140996578
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-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440786
tert-butyl N-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788
(2S)-2-(3-methylanilino)propanoic acid
CID 7148356
tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate
CID 545704
tert-butyl N-[4-(3-methylanilino)cyclohexyl]carbamate
CID 103715317
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
CID 122398460

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate (CID 102730592) is tert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate is Cc1cccc(NC(C#N)C(C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate?
The InChIKey is RIEKQBMHKDZCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11-7-6-8-13(9-11)19-14(10-17)12(2)18-15(20)21-16(3,4)5/h6-9,12,14,19H,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate?
tert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate has a molecular weight of 289.38 g/mol, XLogP of 3.21, 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-cyano-1-(3-methylanilino)propan-2-yl]carbamate is sourced from PubChem (CID 102730592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).