1-[(3-iodo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol

C14H22INO3 — CID 119134636

IUPAC1-[(3-iodo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol
SMILESCOc1cc(CNCC(O)C(C)C)cc(I)c1OC
InChIInChI=1S/C14H22INO3/c1-9(2)12(17)8-16-7-10-5-11(15)14(19-4)13(6-10)18-3/h5-6,9,12,16-17H,7-8H2,1-4H3
InChIKeyXLHJYKJOVMJLAX-UHFFFAOYSA-N
MW379.24 g/mol
LogP2.41
Rot. Bonds7

About 1-[(3-iodo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol

1-[(3-iodo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol (PubChem CID 119134636) has the molecular formula C14H22INO3 and a molecular weight of 379.24 g/mol. Its IUPAC name is 1-[(3-iodo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[(3-iodo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol
PubChem CID119134636
Molecular FormulaC14H22INO3
Molecular Weight379.24 g/mol
Exact Mass379.06
IUPAC Name1-[(3-iodo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol
SMILESCOc1cc(CNCC(O)C(C)C)cc(I)c1OC
InChIInChI=1S/C14H22INO3/c1-9(2)12(17)8-16-7-10-5-11(15)14(19-4)13(6-10)18-3/h5-6,9,12,16-17H,7-8H2,1-4H3
InChIKeyXLHJYKJOVMJLAX-UHFFFAOYSA-N
XLogP2.41
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3-iodo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol 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

5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxyphenol
CID 111421897
1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4721294
4-[[(3-iodo-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962135
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64569253
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904164
(1S)-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine
CID 7390001
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile
CID 113243204
1-[(3,5-difluorophenyl)methylamino]-3-methylbutan-2-ol
CID 109481996
5-(fluoromethyl)-1-iodo-2,3-dimethoxybenzene
CID 118818993
1-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17295818
1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol
CID 115630589
3-N-[(3,4,5-trimethoxyphenyl)methyl]propane-1,2,3-triamine
CID 115119766

Frequently Asked Questions

What is the IUPAC name of 1-[(3-iodo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol?
The IUPAC name of 1-[(3-iodo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol (CID 119134636) is 1-[(3-iodo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol.
What is the SMILES notation for 1-[(3-iodo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol?
The canonical SMILES for 1-[(3-iodo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol is COc1cc(CNCC(O)C(C)C)cc(I)c1OC.
What is the InChIKey of 1-[(3-iodo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol?
The InChIKey is XLHJYKJOVMJLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22INO3/c1-9(2)12(17)8-16-7-10-5-11(15)14(19-4)13(6-10)18-3/h5-6,9,12,16-17H,7-8H2,1-4H3.
What are the key properties of 1-[(3-iodo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol?
1-[(3-iodo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol has a molecular weight of 379.24 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-iodo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol is sourced from PubChem (CID 119134636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).