tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate

C14H19Cl2NO2 — CID 91048195

IUPACtert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2NO2/c1-14(2,3)19-13(18)17-8-4-5-10-6-7-11(15)9-12(10)16/h6-7,9H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyQMZVMAOJTDPOPM-UHFFFAOYSA-N
MW304.22 g/mol
LogP4.45
Rot. Bonds4

About tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate

tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate (PubChem CID 91048195) has the molecular formula C14H19Cl2NO2 and a molecular weight of 304.22 g/mol. Its IUPAC name is tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
PubChem CID91048195
Molecular FormulaC14H19Cl2NO2
Molecular Weight304.22 g/mol
Exact Mass303.08
IUPAC Nametert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2NO2/c1-14(2,3)19-13(18)17-8-4-5-10-6-7-11(15)9-12(10)16/h6-7,9H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyQMZVMAOJTDPOPM-UHFFFAOYSA-N
XLogP4.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,4-dichlorophenyl)propyl]-3-(1-hydroxypropan-2-yl)urea
CID 111566614
tert-butyl N-[1-[(2,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 107249857
tert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate
CID 107632277
tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate
CID 143983002
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864598
tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate
CID 164607116
tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864604
N-[3-(2-chlorophenyl)propyl]-3-(2,4-dichlorophenyl)propanamide
CID 100608161
1-amino-N-[3-(2,4-dichlorophenyl)propyl]cyclopropane-1-carboxamide;hydrochloride
CID 119813570
methyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111720533
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate (CID 91048195) is tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate is CC(C)(C)OC(=O)NCCCc1ccc(Cl)cc1Cl.
What is the InChIKey of tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate?
The InChIKey is QMZVMAOJTDPOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2/c1-14(2,3)19-13(18)17-8-4-5-10-6-7-11(15)9-12(10)16/h6-7,9H,4-5,8H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate?
tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate has a molecular weight of 304.22 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate is sourced from PubChem (CID 91048195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).