tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate

C17H26N2O4 — CID 46899438

IUPACtert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate
SMILESCNCCCN(Cc1ccc2c(c1)OCO2)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-16(20)19(9-5-8-18-4)11-13-6-7-14-15(10-13)22-12-21-14/h6-7,10,18H,5,8-9,11-12H2,1-4H3
InChIKeyNPMRBBJLDFQDSM-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.76
Rot. Bonds6

About tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate

tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate (PubChem CID 46899438) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate
PubChem CID46899438
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nametert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate
SMILESCNCCCN(Cc1ccc2c(c1)OCO2)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-16(20)19(9-5-8-18-4)11-13-6-7-14-15(10-13)22-12-21-14/h6-7,10,18H,5,8-9,11-12H2,1-4H3
InChIKeyNPMRBBJLDFQDSM-UHFFFAOYSA-N
XLogP2.76
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-[[4-(dimethylamino)phenyl]methylamino]propyl]carbamate
CID 68693661
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate
CID 69230263
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate
CID 68692643
N'-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylbutane-1,4-diamine
CID 115202020
tert-butyl N-[(4-chlorophenyl)methyl]-N-[2-(methylamino)ethyl]carbamate
CID 25209344
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 67089425
N-(1,3-benzodioxol-5-ylmethyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 62847623
tert-butyl N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111843669
[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid
CID 66581864
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide
CID 113163211
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate (CID 46899438) is tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate is CNCCCN(Cc1ccc2c(c1)OCO2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate?
The InChIKey is NPMRBBJLDFQDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-17(2,3)23-16(20)19(9-5-8-18-4)11-13-6-7-14-15(10-13)22-12-21-14/h6-7,10,18H,5,8-9,11-12H2,1-4H3.
What are the key properties of tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate?
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate has a molecular weight of 322.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate is sourced from PubChem (CID 46899438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).