3-ethylpentan-3-yl (NE)-N-[(4-chlorophenyl)methylidene]carbamate

C15H20ClNO2 — CID 135072315

IUPAC3-ethylpentan-3-yl (NE)-N-[(4-chlorophenyl)methylidene]carbamate
SMILESCCC(CC)(CC)OC(=O)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO2/c1-4-15(5-2,6-3)19-14(18)17-11-12-7-9-13(16)10-8-12/h7-11H,4-6H2,1-3H3/b17-11+
InChIKeyGHKZXLIBTGPUMI-GZTJUZNOSA-N
MW281.78 g/mol
LogP4.86
Rot. Bonds5

About 3-ethylpentan-3-yl (NE)-N-[(4-chlorophenyl)methylidene]carbamate

3-ethylpentan-3-yl (NE)-N-[(4-chlorophenyl)methylidene]carbamate (PubChem CID 135072315) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 3-ethylpentan-3-yl (NE)-N-[(4-chlorophenyl)methylidene]carbamate.

Molecular Properties

Compound Name3-ethylpentan-3-yl (NE)-N-[(4-chlorophenyl)methylidene]carbamate
PubChem CID135072315
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name3-ethylpentan-3-yl (NE)-N-[(4-chlorophenyl)methylidene]carbamate
SMILESCCC(CC)(CC)OC(=O)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO2/c1-4-15(5-2,6-3)19-14(18)17-11-12-7-9-13(16)10-8-12/h7-11H,4-6H2,1-3H3/b17-11+
InChIKeyGHKZXLIBTGPUMI-GZTJUZNOSA-N
XLogP4.86
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(4-Chlorophenyl)methylidene](methyl)amine
CID 11062589
tert-Butyl (phenylmethylene)carbamate
CID 9859103
(E)-tert-Butyl 4-chlorobenzylidenecarbamate
CID 11160790
Tert-butyl benzylidenecarbamate
CID 57109745
tert-butyl (2E)-2-(4-chlorobenzylidene)hydrazinecarboxylate
CID 6909971
3-ethylpentan-3-yl (NE)-N-[(4-fluorophenyl)methylidene]carbamate
CID 135072197
tert-butyl N-[2-[(4-chlorophenyl)methylideneamino]ethyl]carbamate
CID 2795723
tert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]propanoate
CID 10956502
tert-Butyl 2-((4-chlorobenzylidene)amino)propanoate
CID 10989252
Methyl 2-[(4-chlorophenyl)methylideneamino]acetate
CID 11020193
N-(4-chlorophenyl)methylene-DL-alanine methyl ester
CID 11172159
Glycine, N-[(4-chlorophenyl)methylene]-, 1,1-dimethylethyl ester
CID 11184351

Frequently Asked Questions

What is the IUPAC name of 3-ethylpentan-3-yl (NE)-N-[(4-chlorophenyl)methylidene]carbamate?
The IUPAC name of 3-ethylpentan-3-yl (NE)-N-[(4-chlorophenyl)methylidene]carbamate (CID 135072315) is 3-ethylpentan-3-yl (NE)-N-[(4-chlorophenyl)methylidene]carbamate.
What is the SMILES notation for 3-ethylpentan-3-yl (NE)-N-[(4-chlorophenyl)methylidene]carbamate?
The canonical SMILES for 3-ethylpentan-3-yl (NE)-N-[(4-chlorophenyl)methylidene]carbamate is CCC(CC)(CC)OC(=O)/N=C/c1ccc(Cl)cc1.
What is the InChIKey of 3-ethylpentan-3-yl (NE)-N-[(4-chlorophenyl)methylidene]carbamate?
The InChIKey is GHKZXLIBTGPUMI-GZTJUZNOSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-4-15(5-2,6-3)19-14(18)17-11-12-7-9-13(16)10-8-12/h7-11H,4-6H2,1-3H3/b17-11+.
What are the key properties of 3-ethylpentan-3-yl (NE)-N-[(4-chlorophenyl)methylidene]carbamate?
3-ethylpentan-3-yl (NE)-N-[(4-chlorophenyl)methylidene]carbamate has a molecular weight of 281.78 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentan-3-yl (NE)-N-[(4-chlorophenyl)methylidene]carbamate is sourced from PubChem (CID 135072315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).