tert-butyl N-[3-(2-phenylanilino)propyl]carbamate

C20H26N2O2 — CID 113269142

IUPACtert-butyl N-[3-(2-phenylanilino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccccc1-c1ccccc1
InChIInChI=1S/C20H26N2O2/c1-20(2,3)24-19(23)22-15-9-14-21-18-13-8-7-12-17(18)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3,(H,22,23)
InChIKeyJTUOMWNYHPQBLF-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.68
Rot. Bonds6

About tert-butyl N-[3-(2-phenylanilino)propyl]carbamate

tert-butyl N-[3-(2-phenylanilino)propyl]carbamate (PubChem CID 113269142) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl N-[3-(2-phenylanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-phenylanilino)propyl]carbamate
PubChem CID113269142
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Nametert-butyl N-[3-(2-phenylanilino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccccc1-c1ccccc1
InChIInChI=1S/C20H26N2O2/c1-20(2,3)24-19(23)22-15-9-14-21-18-13-8-7-12-17(18)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3,(H,22,23)
InChIKeyJTUOMWNYHPQBLF-UHFFFAOYSA-N
XLogP4.68
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.68
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-[3-[2-(2-hydroxyethylamino)phenyl]propyl]carbamate
CID 123143474
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tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
tert-butyl N-[3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111134350
tert-butyl N-[2-[2-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 141182923
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630
tert-butyl N-(5-hydroxyimino-5-phenylpentyl)carbamate
CID 173385151
tert-butyl N-[[2-(pentylamino)phenyl]methyl]carbamate
CID 107247163
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
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tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-phenylanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-phenylanilino)propyl]carbamate (CID 113269142) is tert-butyl N-[3-(2-phenylanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-phenylanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-phenylanilino)propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1ccccc1-c1ccccc1.
What is the InChIKey of tert-butyl N-[3-(2-phenylanilino)propyl]carbamate?
The InChIKey is JTUOMWNYHPQBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-20(2,3)24-19(23)22-15-9-14-21-18-13-8-7-12-17(18)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl N-[3-(2-phenylanilino)propyl]carbamate?
tert-butyl N-[3-(2-phenylanilino)propyl]carbamate has a molecular weight of 326.44 g/mol, XLogP of 4.68, 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-phenylanilino)propyl]carbamate is sourced from PubChem (CID 113269142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).