2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate

C12H15N3O2 — CID 83209725

IUPAC2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate
SMILESCC(NCCOC(N)=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H15N3O2/c1-9(15-6-7-17-12(14)16)11-4-2-10(8-13)3-5-11/h2-5,9,15H,6-7H2,1H3,(H2,14,16)
InChIKeySAOBIWWSKUDQQT-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.30
Rot. Bonds5

About 2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate

2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate (PubChem CID 83209725) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate.

Molecular Properties

Compound Name2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate
PubChem CID83209725
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate
SMILESCC(NCCOC(N)=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H15N3O2/c1-9(15-6-7-17-12(14)16)11-4-2-10(8-13)3-5-11/h2-5,9,15H,6-7H2,1H3,(H2,14,16)
InChIKeySAOBIWWSKUDQQT-UHFFFAOYSA-N
XLogP1.30
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate
CID 174681096
2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate
CID 83210126
4-[1-(2-ethoxyethylamino)ethyl]benzonitrile
CID 43590856
4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile
CID 61490433
3-[1-(4-cyanophenyl)ethylamino]-N-(2-methoxyethyl)propanamide
CID 115905492
3-[1-(4-cyanophenyl)ethylamino]-N,N-dimethylpropanamide
CID 54934619
4-[1-(4-cyanophenyl)ethylamino]-N-methylbutanamide
CID 63892264
4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile
CID 103922135
methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate
CID 43723691
4-[1-[2-[methyl(propan-2-yl)amino]ethylamino]ethyl]benzonitrile
CID 55097943
2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]ethyl carbamate
CID 83210959
4-[(1R)-1-[[(2S)-2-methoxypropyl]amino]ethyl]benzonitrile
CID 124600611

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate?
The IUPAC name of 2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate (CID 83209725) is 2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate.
What is the SMILES notation for 2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate?
The canonical SMILES for 2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate is CC(NCCOC(N)=O)c1ccc(C#N)cc1.
What is the InChIKey of 2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate?
The InChIKey is SAOBIWWSKUDQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-9(15-6-7-17-12(14)16)11-4-2-10(8-13)3-5-11/h2-5,9,15H,6-7H2,1H3,(H2,14,16).
What are the key properties of 2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate?
2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate has a molecular weight of 233.27 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate is sourced from PubChem (CID 83209725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).