tert-butyl N,N-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate

C17H41N7O2 — CID 102129204

IUPACtert-butyl N,N-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCNCCNCCN)CCNCCNCCN
InChIInChI=1S/C17H41N7O2/c1-17(2,3)26-16(25)24(14-12-22-10-8-20-6-4-18)15-13-23-11-9-21-7-5-19/h20-23H,4-15,18-19H2,1-3H3
InChIKeyNPBSCXJROIWEPA-UHFFFAOYSA-N
MW375.56 g/mol
LogP-1.50
Rot. Bonds16

About tert-butyl N,N-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate

tert-butyl N,N-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate (PubChem CID 102129204) has the molecular formula C17H41N7O2 and a molecular weight of 375.56 g/mol. Its IUPAC name is tert-butyl N,N-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N,N-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate
PubChem CID102129204
Molecular FormulaC17H41N7O2
Molecular Weight375.56 g/mol
Exact Mass375.33
IUPAC Nametert-butyl N,N-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCNCCNCCN)CCNCCNCCN
InChIInChI=1S/C17H41N7O2/c1-17(2,3)26-16(25)24(14-12-22-10-8-20-6-4-18)15-13-23-11-9-21-7-5-19/h20-23H,4-15,18-19H2,1-3H3
InChIKeyNPBSCXJROIWEPA-UHFFFAOYSA-N
XLogP-1.50
TPSA129.70 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 5-1.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate
CID 102240584
tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethylamino]ethyl]amino]ethyl]carbamate
CID 126613496
tert-butyl N-(4-aminobutyl)-N-(6-aminohexyl)carbamate
CID 57299810
tert-butyl N-(3-aminopropyl)-N-[4-(methylamino)butyl]carbamate
CID 134854632
tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 57136668
tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 10958907
tert-butyl N-[2-(2,2-dimethylpropylamino)ethyl]-N-propylcarbamate
CID 103846720
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-(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-(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-(4-amino-4-oxobutyl)-N-[2-(methylamino)ethyl]carbamate
CID 129168100
tert-butyl N,N-bis(2-fluoroethyl)carbamate
CID 142420542

Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N,N-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate (CID 102129204) is tert-butyl N,N-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N,N-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N,N-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate is CC(C)(C)OC(=O)N(CCNCCNCCN)CCNCCNCCN.
What is the InChIKey of tert-butyl N,N-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate?
The InChIKey is NPBSCXJROIWEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H41N7O2/c1-17(2,3)26-16(25)24(14-12-22-10-8-20-6-4-18)15-13-23-11-9-21-7-5-19/h20-23H,4-15,18-19H2,1-3H3.
What are the key properties of tert-butyl N,N-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate?
tert-butyl N,N-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate has a molecular weight of 375.56 g/mol, XLogP of -1.50, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N,N-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate is sourced from PubChem (CID 102129204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).