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

C14H25Cl2IN2O — CID 6917833

IUPAC2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol;dihydrochloride
SMILESCc1cc(I)cc(CN(C)CCCN(C)C)c1O.Cl.Cl
InChIInChI=1S/C14H23IN2O.2ClH/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;2*1H
InChIKeySXPLHSWEPJPKDJ-UHFFFAOYSA-N
MW435.18 g/mol
LogP3.53
Rot. Bonds6

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

2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol;dihydrochloride (PubChem CID 6917833) has the molecular formula C14H25Cl2IN2O and a molecular weight of 435.18 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol;dihydrochloride.

Molecular Properties

Compound Name2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol;dihydrochloride
PubChem CID6917833
Molecular FormulaC14H25Cl2IN2O
Molecular Weight435.18 g/mol
Exact Mass434.04
IUPAC Name2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol;dihydrochloride
SMILESCc1cc(I)cc(CN(C)CCCN(C)C)c1O.Cl.Cl
InChIInChI=1S/C14H23IN2O.2ClH/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;2*1H
InChIKeySXPLHSWEPJPKDJ-UHFFFAOYSA-N
XLogP3.53
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.18
LogP ≤ 53.53
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;dihydrochloride?
The IUPAC name of 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol;dihydrochloride (CID 6917833) is 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol;dihydrochloride.
What is the SMILES notation for 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol;dihydrochloride?
The canonical SMILES for 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol;dihydrochloride is Cc1cc(I)cc(CN(C)CCCN(C)C)c1O.Cl.Cl.
What is the InChIKey of 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol;dihydrochloride?
The InChIKey is SXPLHSWEPJPKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23IN2O.2ClH/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;2*1H.
What are the key properties of 2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol;dihydrochloride?
2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-iodo-6-methylphenol;dihydrochloride has a molecular weight of 435.18 g/mol, XLogP of 3.53, 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;dihydrochloride is sourced from PubChem (CID 6917833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).