N,N-dimethyl-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]aniline

C14H21N5 — CID 54895563

IUPACN,N-dimethyl-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]aniline
SMILESCC(NCc1nncn1C)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H21N5/c1-11(15-9-14-17-16-10-19(14)4)12-5-7-13(8-6-12)18(2)3/h5-8,10-11,15H,9H2,1-4H3
InChIKeyYVUBLWVBCKSBEF-UHFFFAOYSA-N
MW259.36 g/mol
LogP1.73
Rot. Bonds5

About N,N-dimethyl-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]aniline

N,N-dimethyl-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]aniline (PubChem CID 54895563) has the molecular formula C14H21N5 and a molecular weight of 259.36 g/mol. Its IUPAC name is N,N-dimethyl-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]aniline
PubChem CID54895563
Molecular FormulaC14H21N5
Molecular Weight259.36 g/mol
Exact Mass259.18
IUPAC NameN,N-dimethyl-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]aniline
SMILESCC(NCc1nncn1C)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H21N5/c1-11(15-9-14-17-16-10-19(14)4)12-5-7-13(8-6-12)18(2)3/h5-8,10-11,15H,9H2,1-4H3
InChIKeyYVUBLWVBCKSBEF-UHFFFAOYSA-N
XLogP1.73
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol
CID 54896086
5-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]benzene-1,3-diol
CID 107706212
2-methoxy-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol
CID 54895413
1-(2-methylpyrazol-3-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 106757633
2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylpropan-1-amine
CID 54896093
6-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 61004323
N,N-dimethyl-4-[[[(1S)-1-phenylethyl]amino]methyl]aniline
CID 961203
1-(5-ethyl-1,3-thiazol-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 113387207
(1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 97230007
1-(1-benzofuran-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 54896039
1-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 43703063
1-(2,5-dimethylfuran-3-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 54895512

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]aniline?
The IUPAC name of N,N-dimethyl-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]aniline (CID 54895563) is N,N-dimethyl-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]aniline is CC(NCc1nncn1C)c1ccc(N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]aniline?
The InChIKey is YVUBLWVBCKSBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5/c1-11(15-9-14-17-16-10-19(14)4)12-5-7-13(8-6-12)18(2)3/h5-8,10-11,15H,9H2,1-4H3.
What are the key properties of N,N-dimethyl-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]aniline?
N,N-dimethyl-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]aniline has a molecular weight of 259.36 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]aniline is sourced from PubChem (CID 54895563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).