N-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-2-amine

C12H25N5O — CID 55076942

IUPACN-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(CCOCCN(C)C)nn1
InChIInChI=1S/C12H25N5O/c1-11(2)13-9-12-10-17(15-14-12)6-8-18-7-5-16(3)4/h10-11,13H,5-9H2,1-4H3
InChIKeyJKVJKOIPKOAESJ-UHFFFAOYSA-N
MW255.37 g/mol
LogP0.35
Rot. Bonds9

About N-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-2-amine

N-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-2-amine (PubChem CID 55076942) has the molecular formula C12H25N5O and a molecular weight of 255.37 g/mol. Its IUPAC name is N-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-2-amine
PubChem CID55076942
Molecular FormulaC12H25N5O
Molecular Weight255.37 g/mol
Exact Mass255.21
IUPAC NameN-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(CCOCCN(C)C)nn1
InChIInChI=1S/C12H25N5O/c1-11(2)13-9-12-10-17(15-14-12)6-8-18-7-5-16(3)4/h10-11,13H,5-9H2,1-4H3
InChIKeyJKVJKOIPKOAESJ-UHFFFAOYSA-N
XLogP0.35
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N,N'-trimethyl-N'-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]ethane-1,2-diamine
CID 63727022
3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethoxy]-N,N-dimethylpropan-1-amine
CID 62458826
N-methyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]pentan-2-amine
CID 55074863
N-[[1-[2-[cyclopentylmethyl(methyl)amino]ethyl]triazol-4-yl]methyl]propan-2-amine
CID 63655308
N,4-dimethyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]aniline
CID 62431050
N-[[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]methyl]propan-2-amine
CID 66192005
N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine
CID 66193569
N-[[1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazol-4-yl]methyl]propan-2-amine
CID 62432380
N-[[1-[2-[2-(diethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62458984
N-[[1-(2-propan-2-ylsulfonylethyl)triazol-4-yl]methyl]propan-2-amine
CID 106734742
2-methyl-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 106449803
N-[[1-[2-(2,3-difluorophenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 63037162

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-2-amine (CID 55076942) is N-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(CCOCCN(C)C)nn1.
What is the InChIKey of N-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-2-amine?
The InChIKey is JKVJKOIPKOAESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N5O/c1-11(2)13-9-12-10-17(15-14-12)6-8-18-7-5-16(3)4/h10-11,13H,5-9H2,1-4H3.
What are the key properties of N-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-2-amine?
N-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-2-amine has a molecular weight of 255.37 g/mol, XLogP of 0.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 55076942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).