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

C13H23ClN4 — CID 102861301

IUPACN-(2-chloroethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclobutanamine
SMILESCC(C)Cn1ncnc1CN(CCCl)C1CCC1
InChIInChI=1S/C13H23ClN4/c1-11(2)8-18-13(15-10-16-18)9-17(7-6-14)12-4-3-5-12/h10-12H,3-9H2,1-2H3
InChIKeyLQDKQSGDYLWSHG-UHFFFAOYSA-N
MW270.81 g/mol
LogP2.53
Rot. Bonds7

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

N-(2-chloroethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclobutanamine (PubChem CID 102861301) has the molecular formula C13H23ClN4 and a molecular weight of 270.81 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclobutanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclobutanamine
PubChem CID102861301
Molecular FormulaC13H23ClN4
Molecular Weight270.81 g/mol
Exact Mass270.16
IUPAC NameN-(2-chloroethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclobutanamine
SMILESCC(C)Cn1ncnc1CN(CCCl)C1CCC1
InChIInChI=1S/C13H23ClN4/c1-11(2)8-18-13(15-10-16-18)9-17(7-6-14)12-4-3-5-12/h10-12H,3-9H2,1-2H3
InChIKeyLQDKQSGDYLWSHG-UHFFFAOYSA-N
XLogP2.53
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.81
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106640259
N'-cyclobutyl-N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine
CID 102875127
N-(2-chloroethyl)-2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 113468138
N'-cyclobutyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine
CID 102875207
N-(2-bromoethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 80671178
N-(2-bromoethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine
CID 80668920
1-[[methyl-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]cyclopentan-1-ol
CID 115970110
5-(3-chloro-2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 66060167
[2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclobutyl]methanamine
CID 81011154
1-cyclooctyl-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 80610722
1-cyclohexyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine
CID 104999912
2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]cyclohexan-1-amine
CID 113395337

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclobutanamine?
The IUPAC name of N-(2-chloroethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclobutanamine (CID 102861301) is N-(2-chloroethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclobutanamine.
What is the SMILES notation for N-(2-chloroethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclobutanamine?
The canonical SMILES for N-(2-chloroethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclobutanamine is CC(C)Cn1ncnc1CN(CCCl)C1CCC1.
What is the InChIKey of N-(2-chloroethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclobutanamine?
The InChIKey is LQDKQSGDYLWSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN4/c1-11(2)8-18-13(15-10-16-18)9-17(7-6-14)12-4-3-5-12/h10-12H,3-9H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclobutanamine?
N-(2-chloroethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclobutanamine has a molecular weight of 270.81 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclobutanamine is sourced from PubChem (CID 102861301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).