N-(benzotriazol-1-ylmethyl)-4-methoxyaniline

C14H14N4O — CID 721566

IUPACN-(benzotriazol-1-ylmethyl)-4-methoxyaniline
SMILESCOc1ccc(NCn2nnc3ccccc32)cc1
InChIInChI=1S/C14H14N4O/c1-19-12-8-6-11(7-9-12)15-10-18-14-5-3-2-4-13(14)16-17-18/h2-9,15H,10H2,1H3
InChIKeyBOBQVFVCAFBBDK-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.51
Rot. Bonds4

About N-(benzotriazol-1-ylmethyl)-4-methoxyaniline

N-(benzotriazol-1-ylmethyl)-4-methoxyaniline (PubChem CID 721566) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is N-(benzotriazol-1-ylmethyl)-4-methoxyaniline.

Molecular Properties

Compound NameN-(benzotriazol-1-ylmethyl)-4-methoxyaniline
PubChem CID721566
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC NameN-(benzotriazol-1-ylmethyl)-4-methoxyaniline
SMILESCOc1ccc(NCn2nnc3ccccc32)cc1
InChIInChI=1S/C14H14N4O/c1-19-12-8-6-11(7-9-12)15-10-18-14-5-3-2-4-13(14)16-17-18/h2-9,15H,10H2,1H3
InChIKeyBOBQVFVCAFBBDK-UHFFFAOYSA-N
XLogP2.51
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.51
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

1-(Phenoxymethyl)-1H-benzotriazole
CID 640750
4-(Benzotriazol-1-ylmethylamino)phenol
CID 899653
1H-Benzimidazol-2-amine, N-(4-methoxyphenyl)-1-methyl-
CID 923830
N-(2-Methoxyphenyl)-1H-benzotriazole-1-methanamine
CID 708613
N-(4-ethoxyphenyl)-N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea
CID 893343
1-(2-Methoxy-phenyl)-3-(1-methyl-1H-benzotriazol-5-yl)-urea
CID 893629
1-(3-Methoxy-phenyl)-3-(1-methyl-1H-benzotriazol-5-yl)-urea
CID 1084173
4-(benzotriazol-1-yl)-N-(4-ethoxyphenyl)piperidine-1-carboxamide
CID 1469535
Benzotriazol-1-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 71460497
5-(1H-1,2,3-benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 848943
1-(4-Methoxyphenyl)-1-methyl-3-(1-methyl-5-benzotriazolyl)urea
CID 893687
2-[(E)-(4-methoxyphenyl)diazenyl]-1-methyl-1H-benzimidazole
CID 2849993

Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-ylmethyl)-4-methoxyaniline?
The IUPAC name of N-(benzotriazol-1-ylmethyl)-4-methoxyaniline (CID 721566) is N-(benzotriazol-1-ylmethyl)-4-methoxyaniline.
What is the SMILES notation for N-(benzotriazol-1-ylmethyl)-4-methoxyaniline?
The canonical SMILES for N-(benzotriazol-1-ylmethyl)-4-methoxyaniline is COc1ccc(NCn2nnc3ccccc32)cc1.
What is the InChIKey of N-(benzotriazol-1-ylmethyl)-4-methoxyaniline?
The InChIKey is BOBQVFVCAFBBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-19-12-8-6-11(7-9-12)15-10-18-14-5-3-2-4-13(14)16-17-18/h2-9,15H,10H2,1H3.
What are the key properties of N-(benzotriazol-1-ylmethyl)-4-methoxyaniline?
N-(benzotriazol-1-ylmethyl)-4-methoxyaniline has a molecular weight of 254.29 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazol-1-ylmethyl)-4-methoxyaniline is sourced from PubChem (CID 721566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).