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

C21H29NO3 — CID 54800565

IUPACN-[2-(4-methoxyphenoxy)propyl]-3-(3-methylbutoxy)aniline
SMILESCOc1ccc(OC(C)CNc2cccc(OCCC(C)C)c2)cc1
InChIInChI=1S/C21H29NO3/c1-16(2)12-13-24-21-7-5-6-18(14-21)22-15-17(3)25-20-10-8-19(23-4)9-11-20/h5-11,14,16-17,22H,12-13,15H2,1-4H3
InChIKeyTZTHJEYHKHKAFY-UHFFFAOYSA-N
MW343.47 g/mol
LogP5.00
Rot. Bonds10

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

N-[2-(4-methoxyphenoxy)propyl]-3-(3-methylbutoxy)aniline (PubChem CID 54800565) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[2-(4-methoxyphenoxy)propyl]-3-(3-methylbutoxy)aniline.

Molecular Properties

Compound NameN-[2-(4-methoxyphenoxy)propyl]-3-(3-methylbutoxy)aniline
PubChem CID54800565
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC NameN-[2-(4-methoxyphenoxy)propyl]-3-(3-methylbutoxy)aniline
SMILESCOc1ccc(OC(C)CNc2cccc(OCCC(C)C)c2)cc1
InChIInChI=1S/C21H29NO3/c1-16(2)12-13-24-21-7-5-6-18(14-21)22-15-17(3)25-20-10-8-19(23-4)9-11-20/h5-11,14,16-17,22H,12-13,15H2,1-4H3
InChIKeyTZTHJEYHKHKAFY-UHFFFAOYSA-N
XLogP5.00
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(4-methoxyphenoxy)propyl]-3-(3-methylbutoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline
CID 46736300
3-(2-ethoxyethoxy)-N-[2-(4-methoxyphenoxy)propyl]aniline
CID 54802183
3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline
CID 54800540
N-[2-(4-methoxyphenoxy)propyl]-3-phenylmethoxyaniline
CID 54801327
3-(2-methoxyethoxy)-N-[2-(4-methylphenoxy)propyl]aniline
CID 54803087
N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808037
N-[2-(4-chlorophenoxy)propyl]-3-methoxyaniline
CID 54797523
N-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline
CID 54803138
N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline
CID 54803104
N-[2-(2-methoxyphenoxy)propyl]-3-(3-phenylpropoxy)aniline
CID 54801861
N-[2-(4-methoxyphenoxy)ethyl]-3-propan-2-yloxyaniline
CID 54802827
N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-phenoxyethoxy)aniline
CID 54800741

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenoxy)propyl]-3-(3-methylbutoxy)aniline?
The IUPAC name of N-[2-(4-methoxyphenoxy)propyl]-3-(3-methylbutoxy)aniline (CID 54800565) is N-[2-(4-methoxyphenoxy)propyl]-3-(3-methylbutoxy)aniline.
What is the SMILES notation for N-[2-(4-methoxyphenoxy)propyl]-3-(3-methylbutoxy)aniline?
The canonical SMILES for N-[2-(4-methoxyphenoxy)propyl]-3-(3-methylbutoxy)aniline is COc1ccc(OC(C)CNc2cccc(OCCC(C)C)c2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenoxy)propyl]-3-(3-methylbutoxy)aniline?
The InChIKey is TZTHJEYHKHKAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-16(2)12-13-24-21-7-5-6-18(14-21)22-15-17(3)25-20-10-8-19(23-4)9-11-20/h5-11,14,16-17,22H,12-13,15H2,1-4H3.
What are the key properties of N-[2-(4-methoxyphenoxy)propyl]-3-(3-methylbutoxy)aniline?
N-[2-(4-methoxyphenoxy)propyl]-3-(3-methylbutoxy)aniline has a molecular weight of 343.47 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenoxy)propyl]-3-(3-methylbutoxy)aniline is sourced from PubChem (CID 54800565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).