tert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate

C17H39N5O2 — CID 102240584

IUPACtert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCNCCCN)CCCNCCCN
InChIInChI=1S/C17H39N5O2/c1-17(2,3)24-16(23)22(14-6-12-20-10-4-8-18)15-7-13-21-11-5-9-19/h20-21H,4-15,18-19H2,1-3H3
InChIKeyYJYRWBRBPHOHAY-UHFFFAOYSA-N
MW345.53 g/mol
LogP0.88
Rot. Bonds14

About tert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate

tert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate (PubChem CID 102240584) has the molecular formula C17H39N5O2 and a molecular weight of 345.53 g/mol. Its IUPAC name is tert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate
PubChem CID102240584
Molecular FormulaC17H39N5O2
Molecular Weight345.53 g/mol
Exact Mass345.31
IUPAC Nametert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCNCCCN)CCCNCCCN
InChIInChI=1S/C17H39N5O2/c1-17(2,3)24-16(23)22(14-6-12-20-10-4-8-18)15-7-13-21-11-5-9-19/h20-21H,4-15,18-19H2,1-3H3
InChIKeyYJYRWBRBPHOHAY-UHFFFAOYSA-N
XLogP0.88
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 57299810
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CID 11411236
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,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
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tert-butyl N-(3-aminopropyl)-N-[4-(methylamino)butyl]carbamate
CID 134854632
tert-butyl N-(5-aminopentyl)-N-(2-hydroxyethyl)carbamate
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tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 10958907
CID 89032167
CID 89032167
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-(3-aminopropyl)-N-(3-methylbutyl)carbamate
CID 117003967
butane-1,4-diamine;tert-butyl N-[3-(butylamino)propyl]-N-[4-[3-(butylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate;tert-butyl N-(2-cyanoethyl)-N-[4-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate;8-(2-cyanoethylamino)octanenitrile
CID 159159769

Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate?
The IUPAC name of tert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate (CID 102240584) is tert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate is CC(C)(C)OC(=O)N(CCCNCCCN)CCCNCCCN.
What is the InChIKey of tert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate?
The InChIKey is YJYRWBRBPHOHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H39N5O2/c1-17(2,3)24-16(23)22(14-6-12-20-10-4-8-18)15-7-13-21-11-5-9-19/h20-21H,4-15,18-19H2,1-3H3.
What are the key properties of tert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate?
tert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate has a molecular weight of 345.53 g/mol, XLogP of 0.88, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate is sourced from PubChem (CID 102240584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).