2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]aniline

C20H28N2O2 — CID 54036285

IUPAC2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]aniline
SMILESCOc1ccc(CN(C)CCCCc2ccccc2N)cc1OC
InChIInChI=1S/C20H28N2O2/c1-22(13-7-6-9-17-8-4-5-10-18(17)21)15-16-11-12-19(23-2)20(14-16)24-3/h4-5,8,10-12,14H,6-7,9,13,15,21H2,1-3H3
InChIKeyLJEJYAXPUWDZDQ-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.74
Rot. Bonds9

About 2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]aniline

2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]aniline (PubChem CID 54036285) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]aniline.

Molecular Properties

Compound Name2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]aniline
PubChem CID54036285
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]aniline
SMILESCOc1ccc(CN(C)CCCCc2ccccc2N)cc1OC
InChIInChI=1S/C20H28N2O2/c1-22(13-7-6-9-17-8-4-5-10-18(17)21)15-16-11-12-19(23-2)20(14-16)24-3/h4-5,8,10-12,14H,6-7,9,13,15,21H2,1-3H3
InChIKeyLJEJYAXPUWDZDQ-UHFFFAOYSA-N
XLogP3.74
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
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

4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]aniline
CID 10447541
N'-[(3,4-dimethoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 43373768
N'-[(3,4-dimethoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 779156
2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione
CID 18151772
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066
5-[[(2-aminophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 65339662
2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethanol;hydrochloride
CID 2963067
4-[2-[(3-butoxy-4-methoxyphenyl)methyl-methylamino]ethyl]aniline
CID 20646928
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-methylethanamine;hydrochloride
CID 3029793
N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-methylpentan-1-amine
CID 65340742
3-(2-aminophenyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide;hydrochloride
CID 120607855
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-(4-phenylphenyl)methanamine
CID 16555071

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]aniline?
The IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]aniline (CID 54036285) is 2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]aniline.
What is the SMILES notation for 2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]aniline?
The canonical SMILES for 2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]aniline is COc1ccc(CN(C)CCCCc2ccccc2N)cc1OC.
What is the InChIKey of 2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]aniline?
The InChIKey is LJEJYAXPUWDZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-22(13-7-6-9-17-8-4-5-10-18(17)21)15-16-11-12-19(23-2)20(14-16)24-3/h4-5,8,10-12,14H,6-7,9,13,15,21H2,1-3H3.
What are the key properties of 2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]aniline?
2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]aniline has a molecular weight of 328.46 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]aniline is sourced from PubChem (CID 54036285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).