2-N-[5-[2,2-bis(methylamino)ethylamino]pentyl]-1-N,1-N'-dimethylethane-1,1,2-triamine

C13H34N6 — CID 101009678

IUPAC2-N-[5-[2,2-bis(methylamino)ethylamino]pentyl]-1-N,1-N'-dimethylethane-1,1,2-triamine
SMILESCNC(CNCCCCCNCC(NC)NC)NC
InChIInChI=1S/C13H34N6/c1-14-12(15-2)10-18-8-6-5-7-9-19-11-13(16-3)17-4/h12-19H,5-11H2,1-4H3
InChIKeyKOJGYGGMEFYQOQ-UHFFFAOYSA-N
MW274.46 g/mol
LogP-1.13
Rot. Bonds14

About 2-N-[5-[2,2-bis(methylamino)ethylamino]pentyl]-1-N,1-N'-dimethylethane-1,1,2-triamine

2-N-[5-[2,2-bis(methylamino)ethylamino]pentyl]-1-N,1-N'-dimethylethane-1,1,2-triamine (PubChem CID 101009678) has the molecular formula C13H34N6 and a molecular weight of 274.46 g/mol. Its IUPAC name is 2-N-[5-[2,2-bis(methylamino)ethylamino]pentyl]-1-N,1-N'-dimethylethane-1,1,2-triamine.

Molecular Properties

Compound Name2-N-[5-[2,2-bis(methylamino)ethylamino]pentyl]-1-N,1-N'-dimethylethane-1,1,2-triamine
PubChem CID101009678
Molecular FormulaC13H34N6
Molecular Weight274.46 g/mol
Exact Mass274.28
IUPAC Name2-N-[5-[2,2-bis(methylamino)ethylamino]pentyl]-1-N,1-N'-dimethylethane-1,1,2-triamine
SMILESCNC(CNCCCCCNCC(NC)NC)NC
InChIInChI=1S/C13H34N6/c1-14-12(15-2)10-18-8-6-5-7-9-19-11-13(16-3)17-4/h12-19H,5-11H2,1-4H3
InChIKeyKOJGYGGMEFYQOQ-UHFFFAOYSA-N
XLogP-1.13
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.46
LogP ≤ 5-1.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-N-[5-[2,2-bis(methylamino)ethylamino]pentyl]-1-N,1-N'-dimethylethane-1,1,2-triamine with MolForge

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Related Compounds

2-(6-methylheptylamino)ethane-1,1-diol
CID 175199502
6-(2,3-dimethylbutylamino)hexan-1-ol
CID 107703430
11-methyl-N-(6-methylheptyl)dodecan-1-amine
CID 175343740
10-methyl-N-(10-methylundecyl)undecan-1-amine
CID 22625170
2-(hexadecylamino)ethane-1,1-diol
CID 87604065
2-(pentacosylamino)ethane-1,1-diol
CID 87068456
1-[6-[(2-hydroxy-3,3-dimethylbutyl)amino]hexylamino]-3,3-dimethylbutan-2-ol
CID 21332431
4-methyl-N-(2-methylpropyl)pentan-1-amine
CID 54104955
N-methyl-N'-[3-[6-[3-(methylamino)propylamino]hexylamino]propyl]hexane-1,6-diamine
CID 165341427
(2S)-1-(hexadecylamino)propan-2-ol
CID 96570879
N-(3-methyl-2-propan-2-ylbutyl)nonan-1-amine
CID 102905484
N-(2,3-dimethylbutyl)octan-1-amine
CID 64568463

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-[2,2-bis(methylamino)ethylamino]pentyl]-1-N,1-N'-dimethylethane-1,1,2-triamine?
The IUPAC name of 2-N-[5-[2,2-bis(methylamino)ethylamino]pentyl]-1-N,1-N'-dimethylethane-1,1,2-triamine (CID 101009678) is 2-N-[5-[2,2-bis(methylamino)ethylamino]pentyl]-1-N,1-N'-dimethylethane-1,1,2-triamine.
What is the SMILES notation for 2-N-[5-[2,2-bis(methylamino)ethylamino]pentyl]-1-N,1-N'-dimethylethane-1,1,2-triamine?
The canonical SMILES for 2-N-[5-[2,2-bis(methylamino)ethylamino]pentyl]-1-N,1-N'-dimethylethane-1,1,2-triamine is CNC(CNCCCCCNCC(NC)NC)NC.
What is the InChIKey of 2-N-[5-[2,2-bis(methylamino)ethylamino]pentyl]-1-N,1-N'-dimethylethane-1,1,2-triamine?
The InChIKey is KOJGYGGMEFYQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H34N6/c1-14-12(15-2)10-18-8-6-5-7-9-19-11-13(16-3)17-4/h12-19H,5-11H2,1-4H3.
What are the key properties of 2-N-[5-[2,2-bis(methylamino)ethylamino]pentyl]-1-N,1-N'-dimethylethane-1,1,2-triamine?
2-N-[5-[2,2-bis(methylamino)ethylamino]pentyl]-1-N,1-N'-dimethylethane-1,1,2-triamine has a molecular weight of 274.46 g/mol, XLogP of -1.13, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-[2,2-bis(methylamino)ethylamino]pentyl]-1-N,1-N'-dimethylethane-1,1,2-triamine is sourced from PubChem (CID 101009678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).