tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate

C17H25N3O2 — CID 102794771

IUPACtert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate
SMILESCC(CNC(C)c1cccc(C#N)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O2/c1-12(20-16(21)22-17(3,4)5)11-19-13(2)15-8-6-7-14(9-15)10-18/h6-9,12-13,19H,11H2,1-5H3,(H,20,21)
InChIKeyVXACMORZZMHZEC-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.12
Rot. Bonds5

About tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate

tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate (PubChem CID 102794771) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate
PubChem CID102794771
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Nametert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate
SMILESCC(CNC(C)c1cccc(C#N)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O2/c1-12(20-16(21)22-17(3,4)5)11-19-13(2)15-8-6-7-14(9-15)10-18/h6-9,12-13,19H,11H2,1-5H3,(H,20,21)
InChIKeyVXACMORZZMHZEC-UHFFFAOYSA-N
XLogP3.12
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]-2-methylpropan-2-yl]carbamate
CID 103921714
tert-butyl N-[1-(3-cyanophenyl)-2-hydroxyethyl]carbamate
CID 22134967
tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate
CID 91126844
tert-butyl N-[(3-cyanophenyl)-tributylstannylmethyl]carbamate
CID 134944573
tert-butyl N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-yl]carbamate
CID 102794740
tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate
CID 91137010
tert-butyl N-[3-methyl-1-[1-(3-methylphenyl)ethylamino]butan-2-yl]carbamate
CID 103711119
3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile
CID 102903956
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-[1-[1-(3-bromophenyl)ethylamino]butan-2-yl]carbamate
CID 107250353
tert-butyl N-[1-[1-(3-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 107250672

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate (CID 102794771) is tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate is CC(CNC(C)c1cccc(C#N)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate?
The InChIKey is VXACMORZZMHZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-12(20-16(21)22-17(3,4)5)11-19-13(2)15-8-6-7-14(9-15)10-18/h6-9,12-13,19H,11H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate?
tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate has a molecular weight of 303.41 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate is sourced from PubChem (CID 102794771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).