2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine

C13H25ClN4 — CID 107155976

IUPAC2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine
SMILESCC(C)CC(Cl)CNCc1ncnn1CC(C)C
InChIInChI=1S/C13H25ClN4/c1-10(2)5-12(14)6-15-7-13-16-9-17-18(13)8-11(3)4/h9-12,15H,5-8H2,1-4H3
InChIKeyIXAXGERDMGGWPN-UHFFFAOYSA-N
MW272.82 g/mol
LogP2.68
Rot. Bonds8

About 2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine

2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine (PubChem CID 107155976) has the molecular formula C13H25ClN4 and a molecular weight of 272.82 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine
PubChem CID107155976
Molecular FormulaC13H25ClN4
Molecular Weight272.82 g/mol
Exact Mass272.18
IUPAC Name2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine
SMILESCC(C)CC(Cl)CNCc1ncnn1CC(C)C
InChIInChI=1S/C13H25ClN4/c1-10(2)5-12(14)6-15-7-13-16-9-17-18(13)8-11(3)4/h9-12,15H,5-8H2,1-4H3
InChIKeyIXAXGERDMGGWPN-UHFFFAOYSA-N
XLogP2.68
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.82
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 102698021
5-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine
CID 114150805
2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 106046503
2-methyl-N-[[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine
CID 66194216
N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-methylsulfinylpropan-1-amine
CID 113487468
N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-propan-2-yloxybutan-1-amine
CID 106010104
N,N-dimethyl-1-[[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]methyl]cyclobutan-1-amine
CID 105416460
N-[3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propyl]methanesulfonamide
CID 106336622
(1R)-1-(2-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 81378193
2-[3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propoxy]ethanol
CID 106309909
2-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-3-methylsulfanylpropan-2-ol
CID 106247179
(2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid
CID 83195321

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine?
The IUPAC name of 2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine (CID 107155976) is 2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine.
What is the SMILES notation for 2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine?
The canonical SMILES for 2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine is CC(C)CC(Cl)CNCc1ncnn1CC(C)C.
What is the InChIKey of 2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine?
The InChIKey is IXAXGERDMGGWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClN4/c1-10(2)5-12(14)6-15-7-13-16-9-17-18(13)8-11(3)4/h9-12,15H,5-8H2,1-4H3.
What are the key properties of 2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine?
2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine has a molecular weight of 272.82 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine is sourced from PubChem (CID 107155976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).