2-[1-(3,4-dimethoxyanilino)propyl]phenol

C17H21NO3 — CID 43192747

IUPAC2-[1-(3,4-dimethoxyanilino)propyl]phenol
SMILESCCC(Nc1ccc(OC)c(OC)c1)c1ccccc1O
InChIInChI=1S/C17H21NO3/c1-4-14(13-7-5-6-8-15(13)19)18-12-9-10-16(20-2)17(11-12)21-3/h5-11,14,18-19H,4H2,1-3H3
InChIKeyPVGJKDATSGQHJO-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.97
Rot. Bonds6

About 2-[1-(3,4-dimethoxyanilino)propyl]phenol

2-[1-(3,4-dimethoxyanilino)propyl]phenol (PubChem CID 43192747) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyanilino)propyl]phenol.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyanilino)propyl]phenol
PubChem CID43192747
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[1-(3,4-dimethoxyanilino)propyl]phenol
SMILESCCC(Nc1ccc(OC)c(OC)c1)c1ccccc1O
InChIInChI=1S/C17H21NO3/c1-4-14(13-7-5-6-8-15(13)19)18-12-9-10-16(20-2)17(11-12)21-3/h5-11,14,18-19H,4H2,1-3H3
InChIKeyPVGJKDATSGQHJO-UHFFFAOYSA-N
XLogP3.97
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3,4-dimethylanilino)propyl]phenol
CID 43194157
2-[1-(3-chloro-4-ethoxyanilino)propyl]phenol
CID 60944149
2-fluoro-4-[1-(2-hydroxyphenyl)propylamino]phenol
CID 64793529
2-[1-(3,4-dichloroanilino)propyl]phenol
CID 43105604
4-chloro-N-[1-(2-fluorophenyl)propyl]-3-methoxyaniline
CID 107621034
4-[1-(2-hydroxyphenyl)propylamino]benzamide
CID 43193016
2-[1-[3-(dimethylamino)anilino]propyl]phenol
CID 115376440
4-chloro-3-fluoro-N-[1-(2-methoxyphenyl)propyl]aniline
CID 43786118
4-[1-(2-hydroxyphenyl)propylamino]benzoic acid
CID 43321630
2-fluoro-5-[1-(2-hydroxyphenyl)propylamino]benzoic acid
CID 43727906
2-[1-(methoxyamino)propyl]phenol
CID 82706320
3-(methoxymethyl)-N-[1-(2-methoxyphenyl)propyl]aniline
CID 43778830

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyanilino)propyl]phenol?
The IUPAC name of 2-[1-(3,4-dimethoxyanilino)propyl]phenol (CID 43192747) is 2-[1-(3,4-dimethoxyanilino)propyl]phenol.
What is the SMILES notation for 2-[1-(3,4-dimethoxyanilino)propyl]phenol?
The canonical SMILES for 2-[1-(3,4-dimethoxyanilino)propyl]phenol is CCC(Nc1ccc(OC)c(OC)c1)c1ccccc1O.
What is the InChIKey of 2-[1-(3,4-dimethoxyanilino)propyl]phenol?
The InChIKey is PVGJKDATSGQHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-14(13-7-5-6-8-15(13)19)18-12-9-10-16(20-2)17(11-12)21-3/h5-11,14,18-19H,4H2,1-3H3.
What are the key properties of 2-[1-(3,4-dimethoxyanilino)propyl]phenol?
2-[1-(3,4-dimethoxyanilino)propyl]phenol has a molecular weight of 287.36 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyanilino)propyl]phenol is sourced from PubChem (CID 43192747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).