N-[1-(benzotriazol-1-yl)propyl]-4-methoxyaniline

C16H18N4O — CID 58639307

IUPACN-[1-(benzotriazol-1-yl)propyl]-4-methoxyaniline
SMILESCCC(Nc1ccc(OC)cc1)n1nnc2ccccc21
InChIInChI=1S/C16H18N4O/c1-3-16(17-12-8-10-13(21-2)11-9-12)20-15-7-5-4-6-14(15)18-19-20/h4-11,16-17H,3H2,1-2H3
InChIKeyCDNSOGPXGRGNBV-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.46
Rot. Bonds5

About N-[1-(benzotriazol-1-yl)propyl]-4-methoxyaniline

N-[1-(benzotriazol-1-yl)propyl]-4-methoxyaniline (PubChem CID 58639307) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is N-[1-(benzotriazol-1-yl)propyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[1-(benzotriazol-1-yl)propyl]-4-methoxyaniline
PubChem CID58639307
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC NameN-[1-(benzotriazol-1-yl)propyl]-4-methoxyaniline
SMILESCCC(Nc1ccc(OC)cc1)n1nnc2ccccc21
InChIInChI=1S/C16H18N4O/c1-3-16(17-12-8-10-13(21-2)11-9-12)20-15-7-5-4-6-14(15)18-19-20/h4-11,16-17H,3H2,1-2H3
InChIKeyCDNSOGPXGRGNBV-UHFFFAOYSA-N
XLogP3.46
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzotriazol-1-yl)propyl]-4-methoxyaniline?
The IUPAC name of N-[1-(benzotriazol-1-yl)propyl]-4-methoxyaniline (CID 58639307) is N-[1-(benzotriazol-1-yl)propyl]-4-methoxyaniline.
What is the SMILES notation for N-[1-(benzotriazol-1-yl)propyl]-4-methoxyaniline?
The canonical SMILES for N-[1-(benzotriazol-1-yl)propyl]-4-methoxyaniline is CCC(Nc1ccc(OC)cc1)n1nnc2ccccc21.
What is the InChIKey of N-[1-(benzotriazol-1-yl)propyl]-4-methoxyaniline?
The InChIKey is CDNSOGPXGRGNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-3-16(17-12-8-10-13(21-2)11-9-12)20-15-7-5-4-6-14(15)18-19-20/h4-11,16-17H,3H2,1-2H3.
What are the key properties of N-[1-(benzotriazol-1-yl)propyl]-4-methoxyaniline?
N-[1-(benzotriazol-1-yl)propyl]-4-methoxyaniline has a molecular weight of 282.35 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzotriazol-1-yl)propyl]-4-methoxyaniline is sourced from PubChem (CID 58639307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).