3-N-[(4-ethoxy-3-methylphenyl)methyl]propane-1,2,3-triamine

C13H23N3O — CID 115119699

IUPAC3-N-[(4-ethoxy-3-methylphenyl)methyl]propane-1,2,3-triamine
SMILESCCOc1ccc(CNCC(N)CN)cc1C
InChIInChI=1S/C13H23N3O/c1-3-17-13-5-4-11(6-10(13)2)8-16-9-12(15)7-14/h4-6,12,16H,3,7-9,14-15H2,1-2H3
InChIKeyHPVLZQYROFLGAZ-UHFFFAOYSA-N
MW237.35 g/mol
LogP0.77
Rot. Bonds7

About 3-N-[(4-ethoxy-3-methylphenyl)methyl]propane-1,2,3-triamine

3-N-[(4-ethoxy-3-methylphenyl)methyl]propane-1,2,3-triamine (PubChem CID 115119699) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-N-[(4-ethoxy-3-methylphenyl)methyl]propane-1,2,3-triamine.

Molecular Properties

Compound Name3-N-[(4-ethoxy-3-methylphenyl)methyl]propane-1,2,3-triamine
PubChem CID115119699
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name3-N-[(4-ethoxy-3-methylphenyl)methyl]propane-1,2,3-triamine
SMILESCCOc1ccc(CNCC(N)CN)cc1C
InChIInChI=1S/C13H23N3O/c1-3-17-13-5-4-11(6-10(13)2)8-16-9-12(15)7-14/h4-6,12,16H,3,7-9,14-15H2,1-2H3
InChIKeyHPVLZQYROFLGAZ-UHFFFAOYSA-N
XLogP0.77
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-[(4-ethoxy-3-methylphenyl)methylamino]propan-2-ol
CID 115121371
1-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200606
4-amino-N-[(4-ethoxy-3-methylphenyl)methyl]pentanamide
CID 115156704
3-N-[(6-methylnaphthalen-2-yl)methyl]propane-1,2,3-triamine
CID 115119779
[1-[[(4-ethoxy-3-methylphenyl)methylamino]methyl]cyclopropyl]methanol
CID 115243464
N'-[2-(4-ethoxy-3-methylphenyl)ethyl]ethane-1,2-diamine
CID 115195419
4-(4-ethoxy-3-methylphenyl)-2-methylbutan-1-amine
CID 116924946
1-N-[(3,4-dimethoxyphenyl)methyl]butane-1,2-diamine
CID 83957273
N-[(4-methoxy-3-methylphenyl)methyl]-2-methylbutan-1-amine
CID 62691785
1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111835596
1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111338556
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 4717598

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-ethoxy-3-methylphenyl)methyl]propane-1,2,3-triamine?
The IUPAC name of 3-N-[(4-ethoxy-3-methylphenyl)methyl]propane-1,2,3-triamine (CID 115119699) is 3-N-[(4-ethoxy-3-methylphenyl)methyl]propane-1,2,3-triamine.
What is the SMILES notation for 3-N-[(4-ethoxy-3-methylphenyl)methyl]propane-1,2,3-triamine?
The canonical SMILES for 3-N-[(4-ethoxy-3-methylphenyl)methyl]propane-1,2,3-triamine is CCOc1ccc(CNCC(N)CN)cc1C.
What is the InChIKey of 3-N-[(4-ethoxy-3-methylphenyl)methyl]propane-1,2,3-triamine?
The InChIKey is HPVLZQYROFLGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-3-17-13-5-4-11(6-10(13)2)8-16-9-12(15)7-14/h4-6,12,16H,3,7-9,14-15H2,1-2H3.
What are the key properties of 3-N-[(4-ethoxy-3-methylphenyl)methyl]propane-1,2,3-triamine?
3-N-[(4-ethoxy-3-methylphenyl)methyl]propane-1,2,3-triamine has a molecular weight of 237.35 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-ethoxy-3-methylphenyl)methyl]propane-1,2,3-triamine is sourced from PubChem (CID 115119699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).