N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]-4-methylaniline

C20H17N5O2 — CID 3681820

IUPACN-[benzotriazol-1-yl-(4-nitrophenyl)methyl]-4-methylaniline
SMILESCc1ccc(NC(c2ccc([N+](=O)[O-])cc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C20H17N5O2/c1-14-6-10-16(11-7-14)21-20(15-8-12-17(13-9-15)25(26)27)24-19-5-3-2-4-18(19)22-23-24/h2-13,20-21H,1H3
InChIKeyKSEYYFULQFRSFP-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.31
Rot. Bonds5

About N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]-4-methylaniline

N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]-4-methylaniline (PubChem CID 3681820) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[benzotriazol-1-yl-(4-nitrophenyl)methyl]-4-methylaniline
PubChem CID3681820
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC NameN-[benzotriazol-1-yl-(4-nitrophenyl)methyl]-4-methylaniline
SMILESCc1ccc(NC(c2ccc([N+](=O)[O-])cc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C20H17N5O2/c1-14-6-10-16(11-7-14)21-20(15-8-12-17(13-9-15)25(26)27)24-19-5-3-2-4-18(19)22-23-24/h2-13,20-21H,1H3
InChIKeyKSEYYFULQFRSFP-UHFFFAOYSA-N
XLogP4.31
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]acetamide
CID 3710578
N-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)but-3-enyl]-4-methylaniline
CID 44890597
4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol
CID 27191099
N-[benzotriazol-1-yl(phenyl)methyl]pyridin-2-amine
CID 5133674
N-[(R)-benzotriazol-1-yl(phenyl)methyl]acetamide
CID 785376
N-[benzotriazol-1-yl-(4-bromophenyl)methyl]pyridin-2-amine
CID 6611324
3-methyl-1-[(3-methylindazol-1-yl)-(4-nitrophenyl)methyl]indazole
CID 14962540
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
N-[3-(benzotriazol-1-yl)butylideneamino]-2,4-dinitroaniline
CID 3802292
2-(benzotriazol-1-yl)-2-(4-methylphenyl)-1-thiophen-2-ylethanone
CID 3425025
1-[2-(4-nitrophenyl)sulfanylphenyl]sulfonylbenzotriazole
CID 70867962
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
CID 102432813

Frequently Asked Questions

What is the IUPAC name of N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]-4-methylaniline?
The IUPAC name of N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]-4-methylaniline (CID 3681820) is N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]-4-methylaniline.
What is the SMILES notation for N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]-4-methylaniline?
The canonical SMILES for N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]-4-methylaniline is Cc1ccc(NC(c2ccc([N+](=O)[O-])cc2)n2nnc3ccccc32)cc1.
What is the InChIKey of N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]-4-methylaniline?
The InChIKey is KSEYYFULQFRSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-14-6-10-16(11-7-14)21-20(15-8-12-17(13-9-15)25(26)27)24-19-5-3-2-4-18(19)22-23-24/h2-13,20-21H,1H3.
What are the key properties of N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]-4-methylaniline?
N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]-4-methylaniline has a molecular weight of 359.39 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]-4-methylaniline is sourced from PubChem (CID 3681820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).