N'-(3,4-diethoxyphenyl)propane-1,3-diamine

C13H22N2O2 — CID 62505868

IUPACN'-(3,4-diethoxyphenyl)propane-1,3-diamine
SMILESCCOc1ccc(NCCCN)cc1OCC
InChIInChI=1S/C13H22N2O2/c1-3-16-12-7-6-11(15-9-5-8-14)10-13(12)17-4-2/h6-7,10,15H,3-5,8-9,14H2,1-2H3
InChIKeyGQCVXJPCVMMJBX-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.24
Rot. Bonds8

About N'-(3,4-diethoxyphenyl)propane-1,3-diamine

N'-(3,4-diethoxyphenyl)propane-1,3-diamine (PubChem CID 62505868) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is N'-(3,4-diethoxyphenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(3,4-diethoxyphenyl)propane-1,3-diamine
PubChem CID62505868
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC NameN'-(3,4-diethoxyphenyl)propane-1,3-diamine
SMILESCCOc1ccc(NCCCN)cc1OCC
InChIInChI=1S/C13H22N2O2/c1-3-16-12-7-6-11(15-9-5-8-14)10-13(12)17-4-2/h6-7,10,15H,3-5,8-9,14H2,1-2H3
InChIKeyGQCVXJPCVMMJBX-UHFFFAOYSA-N
XLogP2.24
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4-diethoxy-N-(3-methylsulfonylpropyl)aniline
CID 63191159
4-ethoxy-3-methoxy-N-pentylaniline
CID 43229052
3,4-diethoxy-N-hept-6-enylaniline
CID 107006456
4-(3,4-diethoxyanilino)-N-methylbutanamide
CID 63890112
N-butyl-3,4-dipropoxyaniline
CID 83961551
3,4-diethoxy-N-(2-phenylethyl)aniline
CID 29291848
N-[5-(3,4-diethoxyanilino)pentyl]propane-2-sulfonamide
CID 59549730
N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 115206242
N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
5-amino-N-(3,4-diethoxyphenyl)-2-methylpentanamide
CID 104683468
N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
CID 115214595

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-diethoxyphenyl)propane-1,3-diamine?
The IUPAC name of N'-(3,4-diethoxyphenyl)propane-1,3-diamine (CID 62505868) is N'-(3,4-diethoxyphenyl)propane-1,3-diamine.
What is the SMILES notation for N'-(3,4-diethoxyphenyl)propane-1,3-diamine?
The canonical SMILES for N'-(3,4-diethoxyphenyl)propane-1,3-diamine is CCOc1ccc(NCCCN)cc1OCC.
What is the InChIKey of N'-(3,4-diethoxyphenyl)propane-1,3-diamine?
The InChIKey is GQCVXJPCVMMJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-3-16-12-7-6-11(15-9-5-8-14)10-13(12)17-4-2/h6-7,10,15H,3-5,8-9,14H2,1-2H3.
What are the key properties of N'-(3,4-diethoxyphenyl)propane-1,3-diamine?
N'-(3,4-diethoxyphenyl)propane-1,3-diamine has a molecular weight of 238.33 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-diethoxyphenyl)propane-1,3-diamine is sourced from PubChem (CID 62505868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).