5-[3-(3-methoxyanilino)propyl]-2-propan-2-yloxyaniline

C19H26N2O2 — CID 94760428

IUPAC5-[3-(3-methoxyanilino)propyl]-2-propan-2-yloxyaniline
SMILESCOc1cccc(NCCCc2ccc(OC(C)C)c(N)c2)c1
InChIInChI=1S/C19H26N2O2/c1-14(2)23-19-10-9-15(12-18(19)20)6-5-11-21-16-7-4-8-17(13-16)22-3/h4,7-10,12-14,21H,5-6,11,20H2,1-3H3
InChIKeyCSSWKRBJCSAPRI-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.11
Rot. Bonds8

About 5-[3-(3-methoxyanilino)propyl]-2-propan-2-yloxyaniline

5-[3-(3-methoxyanilino)propyl]-2-propan-2-yloxyaniline (PubChem CID 94760428) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 5-[3-(3-methoxyanilino)propyl]-2-propan-2-yloxyaniline.

Molecular Properties

Compound Name5-[3-(3-methoxyanilino)propyl]-2-propan-2-yloxyaniline
PubChem CID94760428
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name5-[3-(3-methoxyanilino)propyl]-2-propan-2-yloxyaniline
SMILESCOc1cccc(NCCCc2ccc(OC(C)C)c(N)c2)c1
InChIInChI=1S/C19H26N2O2/c1-14(2)23-19-10-9-15(12-18(19)20)6-5-11-21-16-7-4-8-17(13-16)22-3/h4,7-10,12-14,21H,5-6,11,20H2,1-3H3
InChIKeyCSSWKRBJCSAPRI-UHFFFAOYSA-N
XLogP4.11
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[3-(3,4-difluoroanilino)propyl]-2-propan-2-yloxyaniline
CID 94760435
3-[3-(3-amino-4-methoxyphenyl)propylamino]phenol
CID 82153989
N-[2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxyaniline
CID 54802782
5-[3-(2-methylpropylamino)propyl]-2-propan-2-yloxyaniline
CID 82153239
5-[3-(benzylamino)propyl]-2-propan-2-yloxyaniline
CID 82153245
3-[3-(3-amino-4-propan-2-yloxyphenyl)propylamino]propan-1-ol
CID 82153236
N-[3-(3-amino-4-propan-2-yloxyphenyl)propyl]-4-methylpiperazin-1-amine
CID 94759879
3-[3-(3-amino-4-ethoxyphenyl)propylamino]phenol
CID 82153937
5-[3-(4-butylanilino)propyl]-2-methoxyaniline
CID 94760436
5-[3-(3-fluoroanilino)propyl]-2-propoxyaniline
CID 82153898
4-N-(3-methoxyphenyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83002161
N-[3-(3-amino-4-propan-2-yloxyphenyl)propyl]-N',N'-diethylpropane-1,3-diamine
CID 94759867

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-methoxyanilino)propyl]-2-propan-2-yloxyaniline?
The IUPAC name of 5-[3-(3-methoxyanilino)propyl]-2-propan-2-yloxyaniline (CID 94760428) is 5-[3-(3-methoxyanilino)propyl]-2-propan-2-yloxyaniline.
What is the SMILES notation for 5-[3-(3-methoxyanilino)propyl]-2-propan-2-yloxyaniline?
The canonical SMILES for 5-[3-(3-methoxyanilino)propyl]-2-propan-2-yloxyaniline is COc1cccc(NCCCc2ccc(OC(C)C)c(N)c2)c1.
What is the InChIKey of 5-[3-(3-methoxyanilino)propyl]-2-propan-2-yloxyaniline?
The InChIKey is CSSWKRBJCSAPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-14(2)23-19-10-9-15(12-18(19)20)6-5-11-21-16-7-4-8-17(13-16)22-3/h4,7-10,12-14,21H,5-6,11,20H2,1-3H3.
What are the key properties of 5-[3-(3-methoxyanilino)propyl]-2-propan-2-yloxyaniline?
5-[3-(3-methoxyanilino)propyl]-2-propan-2-yloxyaniline has a molecular weight of 314.43 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-methoxyanilino)propyl]-2-propan-2-yloxyaniline is sourced from PubChem (CID 94760428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).