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

C15H22F2N2O2 — CID 78942148

IUPACtert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCc1ccc(F)cc1F
InChIInChI=1S/C15H22F2N2O2/c1-15(2,3)21-14(20)19-8-4-7-18-10-11-5-6-12(16)9-13(11)17/h5-6,9,18H,4,7-8,10H2,1-3H3,(H,19,20)
InChIKeyJDPILFKQQRMRGZ-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.97
Rot. Bonds6

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

tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate (PubChem CID 78942148) has the molecular formula C15H22F2N2O2 and a molecular weight of 300.35 g/mol. Its IUPAC name is tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
PubChem CID78942148
Molecular FormulaC15H22F2N2O2
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Nametert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCc1ccc(F)cc1F
InChIInChI=1S/C15H22F2N2O2/c1-15(2,3)21-14(20)19-8-4-7-18-10-11-5-6-12(16)9-13(11)17/h5-6,9,18H,4,7-8,10H2,1-3H3,(H,19,20)
InChIKeyJDPILFKQQRMRGZ-UHFFFAOYSA-N
XLogP2.97
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
2-[(2,4-difluorophenyl)methylamino]ethyl 2,2-dimethylpropanoate
CID 82532966
N-[2-[(2,4-difluorophenyl)methylamino]ethyl]acetamide
CID 28684424
4-[(2,4-difluorophenyl)methylamino]butanoic acid
CID 60782740
tert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate
CID 142209831
tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate
CID 107166170
tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate
CID 103740181
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
2-[(2,4-difluorophenyl)methylamino]-N-(3-methoxypropyl)acetamide
CID 62228874
tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate
CID 176515908
tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate
CID 59988320

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate (CID 78942148) is tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNCc1ccc(F)cc1F.
What is the InChIKey of tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate?
The InChIKey is JDPILFKQQRMRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2O2/c1-15(2,3)21-14(20)19-8-4-7-18-10-11-5-6-12(16)9-13(11)17/h5-6,9,18H,4,7-8,10H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate?
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate has a molecular weight of 300.35 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate is sourced from PubChem (CID 78942148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).