N'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine

C13H22N2O2 — CID 60890070

IUPACN'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine
SMILESCOc1ccc(C(C)NCCCN)cc1OC
InChIInChI=1S/C13H22N2O2/c1-10(15-8-4-7-14)11-5-6-12(16-2)13(9-11)17-3/h5-6,9-10,15H,4,7-8,14H2,1-3H3
InChIKeyRPBYPEXYALHAOO-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.70
Rot. Bonds7

About N'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine

N'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine (PubChem CID 60890070) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is N'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine
PubChem CID60890070
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC NameN'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine
SMILESCOc1ccc(C(C)NCCCN)cc1OC
InChIInChI=1S/C13H22N2O2/c1-10(15-8-4-7-14)11-5-6-12(16-2)13(9-11)17-3/h5-6,9-10,15H,4,7-8,14H2,1-3H3
InChIKeyRPBYPEXYALHAOO-UHFFFAOYSA-N
XLogP1.70
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(3,4-dimethoxyphenyl)ethylamino]pentanamide
CID 103529821
2-[[(1S)-1-(3,4-dimethoxyphenyl)ethyl]amino]ethanol
CID 7242151
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-ethoxypropan-1-amine
CID 43196211
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine
CID 43205840
N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylsulfanylpentan-1-amine
CID 104926310
3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine
CID 115894721
N-[1-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62634707
N'-[1-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine
CID 107441990
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]pentan-1-amine
CID 82993667
1-(3,4-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 15808336
N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propan-1-amine
CID 43279483
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(3-methoxyphenyl)ethane-1,2-diamine
CID 11587966

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine?
The IUPAC name of N'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine (CID 60890070) is N'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine?
The canonical SMILES for N'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine is COc1ccc(C(C)NCCCN)cc1OC.
What is the InChIKey of N'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine?
The InChIKey is RPBYPEXYALHAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-10(15-8-4-7-14)11-5-6-12(16-2)13(9-11)17-3/h5-6,9-10,15H,4,7-8,14H2,1-3H3.
What are the key properties of N'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine?
N'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine has a molecular weight of 238.33 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 60890070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).