1-N,1-N'-dimethyl-2-[4-(2-methyliminoethoxymethyl)phenyl]ethane-1,1-diamine

C14H23N3O — CID 163795529

IUPAC1-N,1-N'-dimethyl-2-[4-(2-methyliminoethoxymethyl)phenyl]ethane-1,1-diamine
SMILESC/N=C/COCc1ccc(CC(NC)NC)cc1
InChIInChI=1S/C14H23N3O/c1-15-8-9-18-11-13-6-4-12(5-7-13)10-14(16-2)17-3/h4-8,14,16-17H,9-11H2,1-3H3/b15-8+
InChIKeyNAKVSZGEEUISAD-OVCLIPMQSA-N
MW249.36 g/mol
LogP1.21
Rot. Bonds8

About 1-N,1-N'-dimethyl-2-[4-(2-methyliminoethoxymethyl)phenyl]ethane-1,1-diamine

1-N,1-N'-dimethyl-2-[4-(2-methyliminoethoxymethyl)phenyl]ethane-1,1-diamine (PubChem CID 163795529) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-N,1-N'-dimethyl-2-[4-(2-methyliminoethoxymethyl)phenyl]ethane-1,1-diamine.

Molecular Properties

Compound Name1-N,1-N'-dimethyl-2-[4-(2-methyliminoethoxymethyl)phenyl]ethane-1,1-diamine
PubChem CID163795529
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-N,1-N'-dimethyl-2-[4-(2-methyliminoethoxymethyl)phenyl]ethane-1,1-diamine
SMILESC/N=C/COCc1ccc(CC(NC)NC)cc1
InChIInChI=1S/C14H23N3O/c1-15-8-9-18-11-13-6-4-12(5-7-13)10-14(16-2)17-3/h4-8,14,16-17H,9-11H2,1-3H3/b15-8+
InChIKeyNAKVSZGEEUISAD-OVCLIPMQSA-N
XLogP1.21
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N'-dimethyl-2-[4-(2-methyliminoethoxymethyl)phenyl]ethane-1,1-diamine?
The IUPAC name of 1-N,1-N'-dimethyl-2-[4-(2-methyliminoethoxymethyl)phenyl]ethane-1,1-diamine (CID 163795529) is 1-N,1-N'-dimethyl-2-[4-(2-methyliminoethoxymethyl)phenyl]ethane-1,1-diamine.
What is the SMILES notation for 1-N,1-N'-dimethyl-2-[4-(2-methyliminoethoxymethyl)phenyl]ethane-1,1-diamine?
The canonical SMILES for 1-N,1-N'-dimethyl-2-[4-(2-methyliminoethoxymethyl)phenyl]ethane-1,1-diamine is C/N=C/COCc1ccc(CC(NC)NC)cc1.
What is the InChIKey of 1-N,1-N'-dimethyl-2-[4-(2-methyliminoethoxymethyl)phenyl]ethane-1,1-diamine?
The InChIKey is NAKVSZGEEUISAD-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H23N3O/c1-15-8-9-18-11-13-6-4-12(5-7-13)10-14(16-2)17-3/h4-8,14,16-17H,9-11H2,1-3H3/b15-8+.
What are the key properties of 1-N,1-N'-dimethyl-2-[4-(2-methyliminoethoxymethyl)phenyl]ethane-1,1-diamine?
1-N,1-N'-dimethyl-2-[4-(2-methyliminoethoxymethyl)phenyl]ethane-1,1-diamine has a molecular weight of 249.36 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N'-dimethyl-2-[4-(2-methyliminoethoxymethyl)phenyl]ethane-1,1-diamine is sourced from PubChem (CID 163795529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).