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

C63H123N13O8 — CID 159159769

IUPACbutane-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
SMILESCC(C)(C)OC(=O)N(CCC#N)CCCCN(CCC#N)C(=O)OC(C)(C)C.CCCCNCCCN(CCCCN(CCCNCCCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.N#CCCCCCCCNCCC#N.NCCCCN
InChIInChI=1S/C28H58N4O4.C20H34N4O4.C11H19N3.C4H12N2/c1-9-11-17-29-19-15-23-31(25(33)35-27(3,4)5)21-13-14-22-32(26(34)36-28(6,7)8)24-16-20-30-18-12-10-2;1-19(2,3)27-17(25)23(15-9-11-21)13-7-8-14-24(16-10-12-22)18(26)28-20(4,5)6;12-8-5-3-1-2-4-6-10-14-11-7-9-13;5-3-1-2-4-6/h29-30H,9-24H2,1-8H3;7-10,13-16H2,1-6H3;14H,1-7,10-11H2;1-6H2
InChIKeyKKINVDQSVLODDB-UHFFFAOYSA-N
MW1190.76 g/mol
LogP11.91
Rot. Bonds40

About 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

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 (PubChem CID 159159769) has the molecular formula C63H123N13O8 and a molecular weight of 1190.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutane-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
PubChem CID159159769
Molecular FormulaC63H123N13O8
Molecular Weight1190.76 g/mol
Exact Mass1189.96
IUPAC Namebutane-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
SMILESCC(C)(C)OC(=O)N(CCC#N)CCCCN(CCC#N)C(=O)OC(C)(C)C.CCCCNCCCN(CCCCN(CCCNCCCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.N#CCCCCCCCNCCC#N.NCCCCN
InChIInChI=1S/C28H58N4O4.C20H34N4O4.C11H19N3.C4H12N2/c1-9-11-17-29-19-15-23-31(25(33)35-27(3,4)5)21-13-14-22-32(26(34)36-28(6,7)8)24-16-20-30-18-12-10-2;1-19(2,3)27-17(25)23(15-9-11-21)13-7-8-14-24(16-10-12-22)18(26)28-20(4,5)6;12-8-5-3-1-2-4-6-10-14-11-7-9-13;5-3-1-2-4-6/h29-30H,9-24H2,1-8H3;7-10,13-16H2,1-6H3;14H,1-7,10-11H2;1-6H2
InChIKeyKKINVDQSVLODDB-UHFFFAOYSA-N
XLogP11.91
TPSA301.45 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds40
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001190.76
LogP ≤ 511.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[6-(2-cyanoethylamino)hexyl]-N-[12-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]dodecyl]carbamate
CID 11093883
tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate
CID 11305814
tert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate
CID 102240584
tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 11336791
tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 14701445
tert-butyl N-(4-aminobutyl)-N-(6-aminohexyl)carbamate
CID 57299810
tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 57136668
tert-butyl N-(5-aminopentyl)-N-(2-hydroxyethyl)carbamate
CID 167200930
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-[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-[4-(methylamino)butyl]carbamate
CID 134854632
tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 10958907

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N(CCC#N)CCCCN(CCC#N)C(=O)OC(C)(C)C.CCCCNCCCN(CCCCN(CCCNCCCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.N#CCCCCCCCNCCC#N.NCCCCN.
What is the InChIKey of 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?
The InChIKey is KKINVDQSVLODDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58N4O4.C20H34N4O4.C11H19N3.C4H12N2/c1-9-11-17-29-19-15-23-31(25(33)35-27(3,4)5)21-13-14-22-32(26(34)36-28(6,7)8)24-16-20-30-18-12-10-2;1-19(2,3)27-17(25)23(15-9-11-21)13-7-8-14-24(16-10-12-22)18(26)28-20(4,5)6;12-8-5-3-1-2-4-6-10-14-11-7-9-13;5-3-1-2-4-6/h29-30H,9-24H2,1-8H3;7-10,13-16H2,1-6H3;14H,1-7,10-11H2;1-6H2.
What are the key properties of 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?
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 has a molecular weight of 1190.76 g/mol, XLogP of 11.91, 40 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159159769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).