tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate

C15H21N3O3 — CID 67540537

IUPACtert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)CNc1ccc(C#N)cc1
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)18-10-13(19)9-17-12-6-4-11(8-16)5-7-12/h4-7,13,17,19H,9-10H2,1-3H3,(H,18,20)
InChIKeyMMRACXGTFKTLBU-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.86
Rot. Bonds5

About tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate

tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate (PubChem CID 67540537) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate
PubChem CID67540537
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nametert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)CNc1ccc(C#N)cc1
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)18-10-13(19)9-17-12-6-4-11(8-16)5-7-12/h4-7,13,17,19H,9-10H2,1-3H3,(H,18,20)
InChIKeyMMRACXGTFKTLBU-UHFFFAOYSA-N
XLogP1.86
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile
CID 60900095
tert-butyl N-[4-(2,3-dihydroxypropylamino)phenyl]carbamate
CID 168596980
tert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate
CID 129410336
tert-butyl N-[3-(tert-butylamino)-2-hydroxypropyl]carbamate
CID 84705743
tert-butyl N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 10241638
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832172
3-(4-cyanoanilino)-2-hydroxypropanoic acid
CID 83701637
4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]benzonitrile
CID 60901635
[(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate
CID 87919430
tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
CID 58718643
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate (CID 67540537) is tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)CNc1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate?
The InChIKey is MMRACXGTFKTLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)18-10-13(19)9-17-12-6-4-11(8-16)5-7-12/h4-7,13,17,19H,9-10H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate?
tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate has a molecular weight of 291.35 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate is sourced from PubChem (CID 67540537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).