3-butoxy-N-[(3-propoxyphenyl)methyl]aniline

C20H27NO2 — CID 54800692

IUPAC3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
SMILESCCCCOc1cccc(NCc2cccc(OCCC)c2)c1
InChIInChI=1S/C20H27NO2/c1-3-5-13-23-20-11-7-9-18(15-20)21-16-17-8-6-10-19(14-17)22-12-4-2/h6-11,14-15,21H,3-5,12-13,16H2,1-2H3
InChIKeyJQTLSZZEXPFDNE-UHFFFAOYSA-N
MW313.44 g/mol
LogP5.27
Rot. Bonds10

About 3-butoxy-N-[(3-propoxyphenyl)methyl]aniline

3-butoxy-N-[(3-propoxyphenyl)methyl]aniline (PubChem CID 54800692) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 3-butoxy-N-[(3-propoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
PubChem CID54800692
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
SMILESCCCCOc1cccc(NCc2cccc(OCCC)c2)c1
InChIInChI=1S/C20H27NO2/c1-3-5-13-23-20-11-7-9-18(15-20)21-16-17-8-6-10-19(14-17)22-12-4-2/h6-11,14-15,21H,3-5,12-13,16H2,1-2H3
InChIKeyJQTLSZZEXPFDNE-UHFFFAOYSA-N
XLogP5.27
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.44
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54802344
N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline
CID 54802329
N-[(3-butoxyphenyl)methyl]-3-methoxyaniline
CID 39386916
N-[(3-ethoxyphenyl)methyl]-3-propoxyaniline
CID 54800526
3-propoxy-N-[(4-propoxyphenyl)methyl]aniline
CID 54800585
N-[(3-butoxyphenyl)methyl]-3-chloroaniline
CID 39394943
3-chloro-N-[(3-propoxyphenyl)methyl]aniline
CID 39375106
3-fluoro-N-[(3-propoxyphenyl)methyl]aniline
CID 39360349
N-[(3-butoxyphenyl)methyl]-4-ethylaniline
CID 39384038
N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799934
3-methylsulfanyl-N-[(3-propoxyphenyl)methyl]aniline
CID 60961433
4-phenoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54796698

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(3-propoxyphenyl)methyl]aniline?
The IUPAC name of 3-butoxy-N-[(3-propoxyphenyl)methyl]aniline (CID 54800692) is 3-butoxy-N-[(3-propoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-butoxy-N-[(3-propoxyphenyl)methyl]aniline?
The canonical SMILES for 3-butoxy-N-[(3-propoxyphenyl)methyl]aniline is CCCCOc1cccc(NCc2cccc(OCCC)c2)c1.
What is the InChIKey of 3-butoxy-N-[(3-propoxyphenyl)methyl]aniline?
The InChIKey is JQTLSZZEXPFDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-3-5-13-23-20-11-7-9-18(15-20)21-16-17-8-6-10-19(14-17)22-12-4-2/h6-11,14-15,21H,3-5,12-13,16H2,1-2H3.
What are the key properties of 3-butoxy-N-[(3-propoxyphenyl)methyl]aniline?
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline has a molecular weight of 313.44 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[(3-propoxyphenyl)methyl]aniline is sourced from PubChem (CID 54800692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).