4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]ethyl]benzene-1,2-diamine

C21H31N3O2 — CID 10642093

IUPAC4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]ethyl]benzene-1,2-diamine
SMILESCCCN(CCc1ccc(N)c(N)c1)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H31N3O2/c1-4-11-24(12-9-16-5-7-18(22)19(23)14-16)13-10-17-6-8-20(25-2)21(15-17)26-3/h5-8,14-15H,4,9-13,22-23H2,1-3H3
InChIKeyMXCZDMLNGYYQOL-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.37
Rot. Bonds10

About 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]ethyl]benzene-1,2-diamine

4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]ethyl]benzene-1,2-diamine (PubChem CID 10642093) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]ethyl]benzene-1,2-diamine
PubChem CID10642093
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]ethyl]benzene-1,2-diamine
SMILESCCCN(CCc1ccc(N)c(N)c1)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H31N3O2/c1-4-11-24(12-9-16-5-7-18(22)19(23)14-16)13-10-17-6-8-20(25-2)21(15-17)26-3/h5-8,14-15H,4,9-13,22-23H2,1-3H3
InChIKeyMXCZDMLNGYYQOL-UHFFFAOYSA-N
XLogP3.37
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(dipropylamino)ethyl]benzene-1,2-diamine
CID 10014310
4-[2-(diethylamino)ethyl]-2-methoxyaniline
CID 89182820
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-prop-2-ynylprop-2-yn-1-amine
CID 146368826
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1-propylhydrazine
CID 54380711
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
5-(3,4-dimethoxyphenyl)-N,N-bis[5-(3,4-dimethoxyphenyl)pentyl]pentan-1-amine
CID 57389908
N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 80680489
4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]aniline
CID 10447541
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine
CID 141000405
4-hexyl-2-methoxyaniline
CID 70551686
N-[2-[4-chloro-3-(2-methoxyphenyl)phenyl]ethyl]-N-propylpropan-1-amine
CID 166635180

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]ethyl]benzene-1,2-diamine?
The IUPAC name of 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]ethyl]benzene-1,2-diamine (CID 10642093) is 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]ethyl]benzene-1,2-diamine is CCCN(CCc1ccc(N)c(N)c1)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]ethyl]benzene-1,2-diamine?
The InChIKey is MXCZDMLNGYYQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-4-11-24(12-9-16-5-7-18(22)19(23)14-16)13-10-17-6-8-20(25-2)21(15-17)26-3/h5-8,14-15H,4,9-13,22-23H2,1-3H3.
What are the key properties of 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]ethyl]benzene-1,2-diamine?
4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]ethyl]benzene-1,2-diamine has a molecular weight of 357.50 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]ethyl]benzene-1,2-diamine is sourced from PubChem (CID 10642093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).