tert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate

C17H25N3O2 — CID 103921202

IUPACtert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate
SMILESCC(NCCN(C)C(=O)OC(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C17H25N3O2/c1-13(15-8-6-14(12-18)7-9-15)19-10-11-20(5)16(21)22-17(2,3)4/h6-9,13,19H,10-11H2,1-5H3
InChIKeyQXWBNADEHSKRSQ-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.08
Rot. Bonds5

About tert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate (PubChem CID 103921202) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate
PubChem CID103921202
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Nametert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate
SMILESCC(NCCN(C)C(=O)OC(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C17H25N3O2/c1-13(15-8-6-14(12-18)7-9-15)19-10-11-20(5)16(21)22-17(2,3)4/h6-9,13,19H,10-11H2,1-5H3
InChIKeyQXWBNADEHSKRSQ-UHFFFAOYSA-N
XLogP3.08
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-methyl-N-[2-(1-pyridin-4-ylethylamino)ethyl]carbamate
CID 103882830
tert-butyl N-[2-[1-(furan-3-yl)ethylamino]ethyl]-N-methylcarbamate
CID 103780651
tert-butyl N-[2-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]ethyl]-N-methylcarbamate
CID 107245057
4-[1-[2-[methyl(propan-2-yl)amino]ethylamino]ethyl]benzonitrile
CID 55097943
tert-butyl N-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propyl]-N-methylcarbamate
CID 73056972
3-[1-(4-cyanophenyl)ethylamino]-N,N-dimethylpropanamide
CID 54934619
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
4-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]benzonitrile
CID 103921220
4-acetylbenzonitrile;tert-butyl 2-[1-(4-cyanophenyl)ethylamino]acetate
CID 159286158
tert-butyl N-methyl-N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate
CID 103913871
tert-butyl N-[2-(1-phenylethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245596
2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate
CID 83209725

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate (CID 103921202) is tert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate is CC(NCCN(C)C(=O)OC(C)(C)C)c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate?
The InChIKey is QXWBNADEHSKRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-13(15-8-6-14(12-18)7-9-15)19-10-11-20(5)16(21)22-17(2,3)4/h6-9,13,19H,10-11H2,1-5H3.
What are the key properties of tert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate has a molecular weight of 303.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 103921202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).