N-[[1-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine

C15H21N11 — CID 102395316

IUPACN-[[1-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine
SMILESC#CCN(CC#C)Cc1cn(CCN(CCN=[N+]=[N-])CCN=[N+]=[N-])nn1
InChIInChI=1S/C15H21N11/c1-3-7-25(8-4-2)13-15-14-26(23-20-15)12-11-24(9-5-18-21-16)10-6-19-22-17/h1-2,14H,5-13H2
InChIKeyLWNBAEHYRLGIEW-UHFFFAOYSA-N
MW355.41 g/mol
LogP1.27
Rot. Bonds13

About N-[[1-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine

N-[[1-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine (PubChem CID 102395316) has the molecular formula C15H21N11 and a molecular weight of 355.41 g/mol. Its IUPAC name is N-[[1-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[1-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine
PubChem CID102395316
Molecular FormulaC15H21N11
Molecular Weight355.41 g/mol
Exact Mass355.20
IUPAC NameN-[[1-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine
SMILESC#CCN(CC#C)Cc1cn(CCN(CCN=[N+]=[N-])CCN=[N+]=[N-])nn1
InChIInChI=1S/C15H21N11/c1-3-7-25(8-4-2)13-15-14-26(23-20-15)12-11-24(9-5-18-21-16)10-6-19-22-17/h1-2,14H,5-13H2
InChIKeyLWNBAEHYRLGIEW-UHFFFAOYSA-N
XLogP1.27
TPSA134.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1-ethyltriazol-4-yl)methyl]-N-methylprop-2-yn-1-amine
CID 155544230
N-[2-(1-ethyltriazol-4-yl)ethyl]-N-methylprop-2-yn-1-amine
CID 155545712
3-fluoro-N,N'-dimethyl-N-[(1-methyltriazol-4-yl)methyl]propanimidamide
CID 118890836
N-[[3-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine
CID 102395317
11-(2-Azidoethyl)-3-prop-2-ynyl-3,6,7,8,11,14,15,16-octazatricyclo[12.2.1.15,8]octadeca-1(17),5(18),6,15-tetraene
CID 102395318
12-(2-Azidoethyl)-3-prop-2-ynyl-3,7,8,9,12,15,16,17-octazatricyclo[13.2.1.05,9]octadeca-1(18),5,7,16-tetraene
CID 102395319
1,4,5,6,9,12,13,14,19,20,21-Undecazapentacyclo[7.7.7.13,6.112,15.118,21]hexacosa-3(26),4,13,15(25),18(24),19-hexaene
CID 134974949
N-[(1-octyltriazol-4-yl)methyl]-N-prop-2-ynylprop-2-yn-1-amine
CID 139251716
N-ethyl-N-[(1-octyltriazol-4-yl)methyl]ethanamine
CID 139251733
N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62426485
N-ethyl-2,2,2-trifluoro-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]ethanamine
CID 62426806
N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62427024

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine?
The IUPAC name of N-[[1-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine (CID 102395316) is N-[[1-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine.
What is the SMILES notation for N-[[1-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine?
The canonical SMILES for N-[[1-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine is C#CCN(CC#C)Cc1cn(CCN(CCN=[N+]=[N-])CCN=[N+]=[N-])nn1.
What is the InChIKey of N-[[1-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine?
The InChIKey is LWNBAEHYRLGIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N11/c1-3-7-25(8-4-2)13-15-14-26(23-20-15)12-11-24(9-5-18-21-16)10-6-19-22-17/h1-2,14H,5-13H2.
What are the key properties of N-[[1-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine?
N-[[1-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine has a molecular weight of 355.41 g/mol, XLogP of 1.27, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[bis(2-azidoethyl)amino]ethyl]triazol-4-yl]methyl]-N-prop-2-ynylprop-2-yn-1-amine is sourced from PubChem (CID 102395316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).