tert-butyl N-[2-[(4-chlorophenyl)methylideneamino]ethyl]carbamate

C14H19ClN2O2 — CID 2795723

IUPACtert-butyl N-[2-[(4-chlorophenyl)methylideneamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O2/c1-14(2,3)19-13(18)17-9-8-16-10-11-4-6-12(15)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,17,18)/b16-10+
InChIKeyQMASBNMLQSLPTE-MHWRWJLKSA-N
MW282.77 g/mol
LogP3.28
Rot. Bonds4

About tert-butyl N-[2-[(4-chlorophenyl)methylideneamino]ethyl]carbamate

tert-butyl N-[2-[(4-chlorophenyl)methylideneamino]ethyl]carbamate (PubChem CID 2795723) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-chlorophenyl)methylideneamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-chlorophenyl)methylideneamino]ethyl]carbamate
PubChem CID2795723
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Nametert-butyl N-[2-[(4-chlorophenyl)methylideneamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O2/c1-14(2,3)19-13(18)17-9-8-16-10-11-4-6-12(15)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,17,18)/b16-10+
InChIKeyQMASBNMLQSLPTE-MHWRWJLKSA-N
XLogP3.28
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-tert-Butyl 4-chlorobenzylidenecarbamate
CID 11160790
Tert-butyl N-[2-(4-chlorophenyl)ethyl]carbamate
CID 10562991
tert-butyl N-[(Z)-6-[(2,4-dichlorophenyl)methylideneamino]-3-fluoro-6-methylhept-2-enyl]carbamate
CID 172764186
tert-butyl (NZ)-N-[(4-chlorophenyl)methylidene]carbamate
CID 16050299
tert-butyl N-[(2E)-5-(4-chlorophenyl)penta-2,4-dienyl]carbamate
CID 135011430
3-ethylpentan-3-yl (NE)-N-[(4-chlorophenyl)methylidene]carbamate
CID 135072315
tert-butyl N-[4-(4-chlorophenyl)buta-2,3-dienyl]carbamate
CID 138974492
Benzaldehyde, 4-chloro-, O-((methylamino)carbonyl)oxime
CID 94662
tert-butyl N-[2-(4-chloro-3-fluorophenyl)-2-iminoethyl]carbamate
CID 161928863
tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
tert-butyl N-[3-(4-chloro-3-fluorophenyl)prop-2-enyl]carbamate
CID 169467061
tert-butyl N-[3-(4-chloro-2,6-difluorophenyl)prop-2-enyl]carbamate
CID 169468685

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-chlorophenyl)methylideneamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-chlorophenyl)methylideneamino]ethyl]carbamate (CID 2795723) is tert-butyl N-[2-[(4-chlorophenyl)methylideneamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-chlorophenyl)methylideneamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-chlorophenyl)methylideneamino]ethyl]carbamate is CC(C)(C)OC(=O)NCC/N=C/c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[2-[(4-chlorophenyl)methylideneamino]ethyl]carbamate?
The InChIKey is QMASBNMLQSLPTE-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-14(2,3)19-13(18)17-9-8-16-10-11-4-6-12(15)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,17,18)/b16-10+.
What are the key properties of tert-butyl N-[2-[(4-chlorophenyl)methylideneamino]ethyl]carbamate?
tert-butyl N-[2-[(4-chlorophenyl)methylideneamino]ethyl]carbamate has a molecular weight of 282.77 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-chlorophenyl)methylideneamino]ethyl]carbamate is sourced from PubChem (CID 2795723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).