4-[2-[(3-butoxy-4-methoxyphenyl)methyl-methylamino]ethyl]aniline

C21H30N2O2 — CID 20646928

IUPAC4-[2-[(3-butoxy-4-methoxyphenyl)methyl-methylamino]ethyl]aniline
SMILESCCCCOc1cc(CN(C)CCc2ccc(N)cc2)ccc1OC
InChIInChI=1S/C21H30N2O2/c1-4-5-14-25-21-15-18(8-11-20(21)24-3)16-23(2)13-12-17-6-9-19(22)10-7-17/h6-11,15H,4-5,12-14,16,22H2,1-3H3
InChIKeyJHVRWLUZHVTFTA-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.13
Rot. Bonds10

About 4-[2-[(3-butoxy-4-methoxyphenyl)methyl-methylamino]ethyl]aniline

4-[2-[(3-butoxy-4-methoxyphenyl)methyl-methylamino]ethyl]aniline (PubChem CID 20646928) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 4-[2-[(3-butoxy-4-methoxyphenyl)methyl-methylamino]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[(3-butoxy-4-methoxyphenyl)methyl-methylamino]ethyl]aniline
PubChem CID20646928
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name4-[2-[(3-butoxy-4-methoxyphenyl)methyl-methylamino]ethyl]aniline
SMILESCCCCOc1cc(CN(C)CCc2ccc(N)cc2)ccc1OC
InChIInChI=1S/C21H30N2O2/c1-4-5-14-25-21-15-18(8-11-20(21)24-3)16-23(2)13-12-17-6-9-19(22)10-7-17/h6-11,15H,4-5,12-14,16,22H2,1-3H3
InChIKeyJHVRWLUZHVTFTA-UHFFFAOYSA-N
XLogP4.13
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]aniline
CID 10447541
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-methylethanamine;hydrochloride
CID 3029793
2-(4-methoxy-3-pentoxyphenyl)ethanamine
CID 11096640
2-(4-methoxy-3-octoxyphenyl)ethanamine
CID 60905213
N'-[(3,4-dimethoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 43373768
4-[[2-(4-ethylphenyl)ethyl-methylamino]methyl]aniline
CID 115212571
2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]aniline
CID 54036285
4-amino-N-[2-(4-methoxy-3-pentoxyphenyl)ethyl]benzenesulfonamide
CID 22687456
5-(4-aminophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpentanamide
CID 10089639
N'-[(3,4-dimethoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 779156
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
4-[2-[hexyl(methyl)amino]ethyl]aniline
CID 89126369

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-butoxy-4-methoxyphenyl)methyl-methylamino]ethyl]aniline?
The IUPAC name of 4-[2-[(3-butoxy-4-methoxyphenyl)methyl-methylamino]ethyl]aniline (CID 20646928) is 4-[2-[(3-butoxy-4-methoxyphenyl)methyl-methylamino]ethyl]aniline.
What is the SMILES notation for 4-[2-[(3-butoxy-4-methoxyphenyl)methyl-methylamino]ethyl]aniline?
The canonical SMILES for 4-[2-[(3-butoxy-4-methoxyphenyl)methyl-methylamino]ethyl]aniline is CCCCOc1cc(CN(C)CCc2ccc(N)cc2)ccc1OC.
What is the InChIKey of 4-[2-[(3-butoxy-4-methoxyphenyl)methyl-methylamino]ethyl]aniline?
The InChIKey is JHVRWLUZHVTFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-4-5-14-25-21-15-18(8-11-20(21)24-3)16-23(2)13-12-17-6-9-19(22)10-7-17/h6-11,15H,4-5,12-14,16,22H2,1-3H3.
What are the key properties of 4-[2-[(3-butoxy-4-methoxyphenyl)methyl-methylamino]ethyl]aniline?
4-[2-[(3-butoxy-4-methoxyphenyl)methyl-methylamino]ethyl]aniline has a molecular weight of 342.48 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-butoxy-4-methoxyphenyl)methyl-methylamino]ethyl]aniline is sourced from PubChem (CID 20646928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).