N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine

C13H22N2O3 — CID 60889130

IUPACN'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1cc(CNCCCN)cc(OC)c1OC
InChIInChI=1S/C13H22N2O3/c1-16-11-7-10(9-15-6-4-5-14)8-12(17-2)13(11)18-3/h7-8,15H,4-6,9,14H2,1-3H3
InChIKeyUQZQLMHVPFUDQH-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.15
Rot. Bonds8

About N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine

N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine (PubChem CID 60889130) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine
PubChem CID60889130
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC NameN'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1cc(CNCCCN)cc(OC)c1OC
InChIInChI=1S/C13H22N2O3/c1-16-11-7-10(9-15-6-4-5-14)8-12(17-2)13(11)18-3/h7-8,15H,4-6,9,14H2,1-3H3
InChIKeyUQZQLMHVPFUDQH-UHFFFAOYSA-N
XLogP1.15
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(3,4,5-trimethoxyphenyl)methylamino]propylamino]ethanol
CID 17214225
N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17293493
3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid
CID 11244091
3-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine
CID 115639480
N'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine
CID 60894834
2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl acetate
CID 11099240
(E)-N-[(3,4,5-trimethoxyphenyl)methyl]pent-3-en-1-amine
CID 115629149
3-N-[(3,4,5-trimethoxyphenyl)methyl]propane-1,2,3-triamine
CID 115119766
1-pyridin-4-yl-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine chloride
CID 53351776
1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4721294
2-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethoxy]ethanol
CID 17155563
2-methyl-N-[5-[(3,4,5-trimethoxyphenyl)methylamino]pentyl]propane-2-sulfonamide
CID 70938746

Frequently Asked Questions

What is the IUPAC name of N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine (CID 60889130) is N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine is COc1cc(CNCCCN)cc(OC)c1OC.
What is the InChIKey of N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine?
The InChIKey is UQZQLMHVPFUDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-16-11-7-10(9-15-6-4-5-14)8-12(17-2)13(11)18-3/h7-8,15H,4-6,9,14H2,1-3H3.
What are the key properties of N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine?
N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine has a molecular weight of 254.33 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 60889130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).