N,N-diethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline

C14H21N5 — CID 54885355

IUPACN,N-diethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline
SMILESCCN(CC)c1ccc(CNCc2ncn[nH]2)cc1
InChIInChI=1S/C14H21N5/c1-3-19(4-2)13-7-5-12(6-8-13)9-15-10-14-16-11-17-18-14/h5-8,11,15H,3-4,9-10H2,1-2H3,(H,16,17,18)
InChIKeyLLNSVFUSLMHBOY-UHFFFAOYSA-N
MW259.36 g/mol
LogP1.94
Rot. Bonds7

About N,N-diethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline

N,N-diethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline (PubChem CID 54885355) has the molecular formula C14H21N5 and a molecular weight of 259.36 g/mol. Its IUPAC name is N,N-diethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline
PubChem CID54885355
Molecular FormulaC14H21N5
Molecular Weight259.36 g/mol
Exact Mass259.18
IUPAC NameN,N-diethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline
SMILESCCN(CC)c1ccc(CNCc2ncn[nH]2)cc1
InChIInChI=1S/C14H21N5/c1-3-19(4-2)13-7-5-12(6-8-13)9-15-10-14-16-11-17-18-14/h5-8,11,15H,3-4,9-10H2,1-2H3,(H,16,17,18)
InChIKeyLLNSVFUSLMHBOY-UHFFFAOYSA-N
XLogP1.94
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 64546177
N,N-dimethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline
CID 54884726
N,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 64546774
4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzoic acid
CID 65347630
N,N-diethyl-4-[(pyridin-2-ylmethylamino)methyl]aniline
CID 834543
1-(furan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 63204693
1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 54885267
N,N-diethyl-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]aniline
CID 60960957
N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine
CID 60978735
2-[[[4-(diethylamino)phenyl]methylamino]methyl]phenol
CID 115603020
4-[(tert-butylamino)methyl]-N,N-diethylaniline
CID 4719207
4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64531603

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline?
The IUPAC name of N,N-diethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline (CID 54885355) is N,N-diethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline?
The canonical SMILES for N,N-diethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline is CCN(CC)c1ccc(CNCc2ncn[nH]2)cc1.
What is the InChIKey of N,N-diethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline?
The InChIKey is LLNSVFUSLMHBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5/c1-3-19(4-2)13-7-5-12(6-8-13)9-15-10-14-16-11-17-18-14/h5-8,11,15H,3-4,9-10H2,1-2H3,(H,16,17,18).
What are the key properties of N,N-diethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline?
N,N-diethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline has a molecular weight of 259.36 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline is sourced from PubChem (CID 54885355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).