3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline

C20H27NO3 — CID 46736300

IUPAC3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline
SMILESCCCCOc1cccc(NCC(C)Oc2ccc(OC)cc2)c1
InChIInChI=1S/C20H27NO3/c1-4-5-13-23-20-8-6-7-17(14-20)21-15-16(2)24-19-11-9-18(22-3)10-12-19/h6-12,14,16,21H,4-5,13,15H2,1-3H3
InChIKeyWOFLLZUGSBYOCQ-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.75
Rot. Bonds10

About 3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline

3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline (PubChem CID 46736300) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline.

Molecular Properties

Compound Name3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline
PubChem CID46736300
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline
SMILESCCCCOc1cccc(NCC(C)Oc2ccc(OC)cc2)c1
InChIInChI=1S/C20H27NO3/c1-4-5-13-23-20-8-6-7-17(14-20)21-15-16(2)24-19-11-9-18(22-3)10-12-19/h6-12,14,16,21H,4-5,13,15H2,1-3H3
InChIKeyWOFLLZUGSBYOCQ-UHFFFAOYSA-N
XLogP4.75
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyethoxy)-N-[2-(4-methoxyphenoxy)propyl]aniline
CID 54802183
N-[2-(4-methoxyphenoxy)propyl]-3-(3-methylbutoxy)aniline
CID 54800565
N-[2-(4-methoxyphenoxy)propyl]-3-phenylmethoxyaniline
CID 54801327
4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline
CID 54798778
3-(2-methoxyethoxy)-N-[2-(4-methylphenoxy)propyl]aniline
CID 54803087
N-[2-(4-chlorophenoxy)propyl]-3-methoxyaniline
CID 54797523
N-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline
CID 54803138
N-[2-(2-chlorophenoxy)propyl]-3-propoxyaniline
CID 54800568
N-[2-(2-methoxyphenoxy)propyl]-3-(3-phenylpropoxy)aniline
CID 54801861
3-(3-butoxyanilino)propane-1,2-diol
CID 168597577
N-[(3-butoxyphenyl)methyl]-3-methoxyaniline
CID 39386916
N'-(3-hexoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808553

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline?
The IUPAC name of 3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline (CID 46736300) is 3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline.
What is the SMILES notation for 3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline?
The canonical SMILES for 3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline is CCCCOc1cccc(NCC(C)Oc2ccc(OC)cc2)c1.
What is the InChIKey of 3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline?
The InChIKey is WOFLLZUGSBYOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-4-5-13-23-20-8-6-7-17(14-20)21-15-16(2)24-19-11-9-18(22-3)10-12-19/h6-12,14,16,21H,4-5,13,15H2,1-3H3.
What are the key properties of 3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline?
3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline has a molecular weight of 329.44 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline is sourced from PubChem (CID 46736300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).