3-(dimethylamino)butyl N-(4-cyanophenyl)-N-methylcarbamate

C15H21N3O2 — CID 44570007

IUPAC3-(dimethylamino)butyl N-(4-cyanophenyl)-N-methylcarbamate
SMILESCC(CCOC(=O)N(C)c1ccc(C#N)cc1)N(C)C
InChIInChI=1S/C15H21N3O2/c1-12(17(2)3)9-10-20-15(19)18(4)14-7-5-13(11-16)6-8-14/h5-8,12H,9-10H2,1-4H3
InChIKeyMTCLZVJLAWIFBF-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.47
Rot. Bonds5

About 3-(dimethylamino)butyl N-(4-cyanophenyl)-N-methylcarbamate

3-(dimethylamino)butyl N-(4-cyanophenyl)-N-methylcarbamate (PubChem CID 44570007) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(dimethylamino)butyl N-(4-cyanophenyl)-N-methylcarbamate.

Molecular Properties

Compound Name3-(dimethylamino)butyl N-(4-cyanophenyl)-N-methylcarbamate
PubChem CID44570007
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-(dimethylamino)butyl N-(4-cyanophenyl)-N-methylcarbamate
SMILESCC(CCOC(=O)N(C)c1ccc(C#N)cc1)N(C)C
InChIInChI=1S/C15H21N3O2/c1-12(17(2)3)9-10-20-15(19)18(4)14-7-5-13(11-16)6-8-14/h5-8,12H,9-10H2,1-4H3
InChIKeyMTCLZVJLAWIFBF-UHFFFAOYSA-N
XLogP2.47
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)butyl N-(4-cyanophenyl)-N-methylcarbamate?
The IUPAC name of 3-(dimethylamino)butyl N-(4-cyanophenyl)-N-methylcarbamate (CID 44570007) is 3-(dimethylamino)butyl N-(4-cyanophenyl)-N-methylcarbamate.
What is the SMILES notation for 3-(dimethylamino)butyl N-(4-cyanophenyl)-N-methylcarbamate?
The canonical SMILES for 3-(dimethylamino)butyl N-(4-cyanophenyl)-N-methylcarbamate is CC(CCOC(=O)N(C)c1ccc(C#N)cc1)N(C)C.
What is the InChIKey of 3-(dimethylamino)butyl N-(4-cyanophenyl)-N-methylcarbamate?
The InChIKey is MTCLZVJLAWIFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-12(17(2)3)9-10-20-15(19)18(4)14-7-5-13(11-16)6-8-14/h5-8,12H,9-10H2,1-4H3.
What are the key properties of 3-(dimethylamino)butyl N-(4-cyanophenyl)-N-methylcarbamate?
3-(dimethylamino)butyl N-(4-cyanophenyl)-N-methylcarbamate has a molecular weight of 275.35 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)butyl N-(4-cyanophenyl)-N-methylcarbamate is sourced from PubChem (CID 44570007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).