N-(2-chloroethyl)-2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine

C12H23ClN4O — CID 113468138

IUPACN-(2-chloroethyl)-2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
SMILESCOCCN(CCCl)Cc1ncnn1CC(C)C
InChIInChI=1S/C12H23ClN4O/c1-11(2)8-17-12(14-10-15-17)9-16(5-4-13)6-7-18-3/h10-11H,4-9H2,1-3H3
InChIKeyPIKJKCYLGRUBFV-UHFFFAOYSA-N
MW274.80 g/mol
LogP1.62
Rot. Bonds9

About N-(2-chloroethyl)-2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine

N-(2-chloroethyl)-2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine (PubChem CID 113468138) has the molecular formula C12H23ClN4O and a molecular weight of 274.80 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
PubChem CID113468138
Molecular FormulaC12H23ClN4O
Molecular Weight274.80 g/mol
Exact Mass274.16
IUPAC NameN-(2-chloroethyl)-2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
SMILESCOCCN(CCCl)Cc1ncnn1CC(C)C
InChIInChI=1S/C12H23ClN4O/c1-11(2)8-17-12(14-10-15-17)9-16(5-4-13)6-7-18-3/h10-11H,4-9H2,1-3H3
InChIKeyPIKJKCYLGRUBFV-UHFFFAOYSA-N
XLogP1.62
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.80
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclobutanamine
CID 102861301
N-(2-bromoethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 80671178
3-amino-6-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 116593901
5-(3-chloro-2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 66060167
2-methyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 66059154
N-(2-methoxyethyl)-5-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pent-3-en-1-amine
CID 79599180
1-(1-methoxycyclopentyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104610733
[3-ethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-yl]hydrazine
CID 105317619
5-(2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 58157944
N-ethyl-4-(2-methoxyethoxy)-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
CID 102928376
1-[[methyl-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]cyclopentan-1-ol
CID 115970110
2-(2-methoxyethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]aniline
CID 102847241

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The IUPAC name of N-(2-chloroethyl)-2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine (CID 113468138) is N-(2-chloroethyl)-2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-(2-chloroethyl)-2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The canonical SMILES for N-(2-chloroethyl)-2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine is COCCN(CCCl)Cc1ncnn1CC(C)C.
What is the InChIKey of N-(2-chloroethyl)-2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The InChIKey is PIKJKCYLGRUBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClN4O/c1-11(2)8-17-12(14-10-15-17)9-16(5-4-13)6-7-18-3/h10-11H,4-9H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
N-(2-chloroethyl)-2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine has a molecular weight of 274.80 g/mol, XLogP of 1.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 113468138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).