N-[(1-tert-butyltriazol-4-yl)methyl]-4-methoxy-3-methylaniline

C15H22N4O — CID 103398997

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-4-methoxy-3-methylaniline
SMILESCOc1ccc(NCc2cn(C(C)(C)C)nn2)cc1C
InChIInChI=1S/C15H22N4O/c1-11-8-12(6-7-14(11)20-5)16-9-13-10-19(18-17-13)15(2,3)4/h6-8,10,16H,9H2,1-5H3
InChIKeyDTJQBVKQUQUWSR-UHFFFAOYSA-N
MW274.37 g/mol
LogP2.96
Rot. Bonds4

About N-[(1-tert-butyltriazol-4-yl)methyl]-4-methoxy-3-methylaniline

N-[(1-tert-butyltriazol-4-yl)methyl]-4-methoxy-3-methylaniline (PubChem CID 103398997) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]-4-methoxy-3-methylaniline.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-4-methoxy-3-methylaniline
PubChem CID103398997
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-4-methoxy-3-methylaniline
SMILESCOc1ccc(NCc2cn(C(C)(C)C)nn2)cc1C
InChIInChI=1S/C15H22N4O/c1-11-8-12(6-7-14(11)20-5)16-9-13-10-19(18-17-13)15(2,3)4/h6-8,10,16H,9H2,1-5H3
InChIKeyDTJQBVKQUQUWSR-UHFFFAOYSA-N
XLogP2.96
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoroaniline
CID 103398542
N-[(1-tert-butyltriazol-4-yl)methyl]-4-iodoaniline
CID 103398664
N-[(1-tert-butyltriazol-4-yl)methyl]-2,1-benzothiazol-5-amine
CID 167868641
N-[(1-tert-butyltriazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 103398837
N-[(1-tert-butyltriazol-4-yl)methyl]hydroxylamine
CID 103399314
N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dimethoxy-2-methylphenyl)ethanamine
CID 126802415
N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoro-3-nitroaniline
CID 103398802
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-methoxy-3-methylaniline
CID 115331566
4-methoxy-3-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 63455858
N-[(1-tert-butyltriazol-4-yl)methyl]-4-chloro-2-methylaniline
CID 103398576
5-[(1-tert-butyltriazol-4-yl)methylamino]-1-ethylpyridin-2-one
CID 103398925
N-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-3-methylaniline
CID 115967998

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-4-methoxy-3-methylaniline?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-4-methoxy-3-methylaniline (CID 103398997) is N-[(1-tert-butyltriazol-4-yl)methyl]-4-methoxy-3-methylaniline.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-4-methoxy-3-methylaniline?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-4-methoxy-3-methylaniline is COc1ccc(NCc2cn(C(C)(C)C)nn2)cc1C.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-4-methoxy-3-methylaniline?
The InChIKey is DTJQBVKQUQUWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-11-8-12(6-7-14(11)20-5)16-9-13-10-19(18-17-13)15(2,3)4/h6-8,10,16H,9H2,1-5H3.
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-4-methoxy-3-methylaniline?
N-[(1-tert-butyltriazol-4-yl)methyl]-4-methoxy-3-methylaniline has a molecular weight of 274.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butyltriazol-4-yl)methyl]-4-methoxy-3-methylaniline is sourced from PubChem (CID 103398997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).