2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol

C14H23IN2O — CID 2737337

IUPAC2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol
SMILESCc1cc(I)cc(CN(C)CCCN(C)C)c1O
InChIInChI=1S/C14H23IN2O/c1-11-8-13(15)9-12(14(11)18)10-17(4)7-5-6-16(2)3/h8-9,18H,5-7,10H2,1-4H3
InChIKeyGFSRNGJEVLAEDY-UHFFFAOYSA-N
MW362.26 g/mol
LogP2.69
Rot. Bonds6

About 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol

2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol (PubChem CID 2737337) has the molecular formula C14H23IN2O and a molecular weight of 362.26 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol.

Molecular Properties

Compound Name2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol
PubChem CID2737337
Molecular FormulaC14H23IN2O
Molecular Weight362.26 g/mol
Exact Mass362.09
IUPAC Name2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol
SMILESCc1cc(I)cc(CN(C)CCCN(C)C)c1O
InChIInChI=1S/C14H23IN2O/c1-11-8-13(15)9-12(14(11)18)10-17(4)7-5-6-16(2)3/h8-9,18H,5-7,10H2,1-4H3
InChIKeyGFSRNGJEVLAEDY-UHFFFAOYSA-N
XLogP2.69
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol?
The IUPAC name of 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol (CID 2737337) is 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol.
What is the SMILES notation for 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol?
The canonical SMILES for 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol is Cc1cc(I)cc(CN(C)CCCN(C)C)c1O.
What is the InChIKey of 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol?
The InChIKey is GFSRNGJEVLAEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23IN2O/c1-11-8-13(15)9-12(14(11)18)10-17(4)7-5-6-16(2)3/h8-9,18H,5-7,10H2,1-4H3.
What are the key properties of 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol?
2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol has a molecular weight of 362.26 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol is sourced from PubChem (CID 2737337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).