tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate

C13H18Cl2N2O2 — CID 107236972

IUPACtert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate
SMILESCC(NNC(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H18Cl2N2O2/c1-8(9-5-6-10(14)11(15)7-9)16-17-12(18)19-13(2,3)4/h5-8,16H,1-4H3,(H,17,18)
InChIKeyLFLVUIBKRCXZEN-UHFFFAOYSA-N
MW305.21 g/mol
LogP4.08
Rot. Bonds3

About tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate

tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate (PubChem CID 107236972) has the molecular formula C13H18Cl2N2O2 and a molecular weight of 305.21 g/mol. Its IUPAC name is tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate
PubChem CID107236972
Molecular FormulaC13H18Cl2N2O2
Molecular Weight305.21 g/mol
Exact Mass304.07
IUPAC Nametert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate
SMILESCC(NNC(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H18Cl2N2O2/c1-8(9-5-6-10(14)11(15)7-9)16-17-12(18)19-13(2,3)4/h5-8,16H,1-4H3,(H,17,18)
InChIKeyLFLVUIBKRCXZEN-UHFFFAOYSA-N
XLogP4.08
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate
CID 107237052
4-[(1R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]ethyl]benzoic acid
CID 124664887
tert-butyl N-(1-pyridin-4-ylethylamino)carbamate
CID 16732605
tert-butyl N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]carbamate
CID 107236604
tert-butyl N-[1-(2,4-dichlorophenyl)ethylamino]carbamate
CID 107237339
tert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate
CID 107236963
tert-butyl N-[1-(4-propylphenyl)ethylamino]carbamate
CID 107236879
tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate
CID 147574745
tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
CID 27281740
tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate
CID 57151426
N-tert-butyl-2-[1-(3,4-dichlorophenyl)ethylamino]propanamide
CID 115573948
tert-butyl N-[(3,4-dichlorophenyl)sulfonylamino]carbamate
CID 8500952

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate?
The IUPAC name of tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate (CID 107236972) is tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate?
The canonical SMILES for tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate is CC(NNC(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate?
The InChIKey is LFLVUIBKRCXZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2/c1-8(9-5-6-10(14)11(15)7-9)16-17-12(18)19-13(2,3)4/h5-8,16H,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate?
tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate has a molecular weight of 305.21 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate is sourced from PubChem (CID 107236972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).