tert-butyl N-(3-aminopropyl)-N-[4-(methylamino)butyl]carbamate

C13H29N3O2 — CID 134854632

IUPACtert-butyl N-(3-aminopropyl)-N-[4-(methylamino)butyl]carbamate
SMILESCNCCCCN(CCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C13H29N3O2/c1-13(2,3)18-12(17)16(11-7-8-14)10-6-5-9-15-4/h15H,5-11,14H2,1-4H3
InChIKeyXPYNLYWSDJXWAX-UHFFFAOYSA-N
MW259.39 g/mol
LogP1.57
Rot. Bonds8

About tert-butyl N-(3-aminopropyl)-N-[4-(methylamino)butyl]carbamate

tert-butyl N-(3-aminopropyl)-N-[4-(methylamino)butyl]carbamate (PubChem CID 134854632) has the molecular formula C13H29N3O2 and a molecular weight of 259.39 g/mol. Its IUPAC name is tert-butyl N-(3-aminopropyl)-N-[4-(methylamino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-aminopropyl)-N-[4-(methylamino)butyl]carbamate
PubChem CID134854632
Molecular FormulaC13H29N3O2
Molecular Weight259.39 g/mol
Exact Mass259.23
IUPAC Nametert-butyl N-(3-aminopropyl)-N-[4-(methylamino)butyl]carbamate
SMILESCNCCCCN(CCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C13H29N3O2/c1-13(2,3)18-12(17)16(11-7-8-14)10-6-5-9-15-4/h15H,5-11,14H2,1-4H3
InChIKeyXPYNLYWSDJXWAX-UHFFFAOYSA-N
XLogP1.57
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 10958907
tert-butyl N-(3-aminopropyl)-N-[6-[(2-methylpropan-2-yl)oxycarbonyl-[8-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]octyl]amino]hexyl]carbamate
CID 11803452
tert-butyl N-[5-(methylamino)pentyl]-N-propylcarbamate
CID 122608338
tert-butyl N-(4-aminobutyl)-N-(6-aminohexyl)carbamate
CID 57299810
tert-butyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 11411236
tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 57136668
tert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate
CID 102240584
tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 10995997
tert-butyl N-(4-amino-4-oxobutyl)-N-[2-(methylamino)ethyl]carbamate
CID 129168100
tert-butyl N-(5-aminopentyl)-N-(2-hydroxyethyl)carbamate
CID 167200930
CID 89032167
CID 89032167
tert-butyl N-(3-aminopropyl)-N-(3-methylbutyl)carbamate
CID 117003967

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-aminopropyl)-N-[4-(methylamino)butyl]carbamate?
The IUPAC name of tert-butyl N-(3-aminopropyl)-N-[4-(methylamino)butyl]carbamate (CID 134854632) is tert-butyl N-(3-aminopropyl)-N-[4-(methylamino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-aminopropyl)-N-[4-(methylamino)butyl]carbamate?
The canonical SMILES for tert-butyl N-(3-aminopropyl)-N-[4-(methylamino)butyl]carbamate is CNCCCCN(CCCN)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-aminopropyl)-N-[4-(methylamino)butyl]carbamate?
The InChIKey is XPYNLYWSDJXWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2/c1-13(2,3)18-12(17)16(11-7-8-14)10-6-5-9-15-4/h15H,5-11,14H2,1-4H3.
What are the key properties of tert-butyl N-(3-aminopropyl)-N-[4-(methylamino)butyl]carbamate?
tert-butyl N-(3-aminopropyl)-N-[4-(methylamino)butyl]carbamate has a molecular weight of 259.39 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-aminopropyl)-N-[4-(methylamino)butyl]carbamate is sourced from PubChem (CID 134854632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).