2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylamino]butan-1-ol

C14H22INO3 — CID 11841955

IUPAC2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylamino]butan-1-ol
SMILESCCOc1cc(CNC(CC)CO)cc(I)c1OC
InChIInChI=1S/C14H22INO3/c1-4-11(9-17)16-8-10-6-12(15)14(18-3)13(7-10)19-5-2/h6-7,11,16-17H,4-5,8-9H2,1-3H3
InChIKeyQUCCOJZVWGWNSM-UHFFFAOYSA-N
MW379.24 g/mol
LogP2.56
Rot. Bonds8

About 2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylamino]butan-1-ol

2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylamino]butan-1-ol (PubChem CID 11841955) has the molecular formula C14H22INO3 and a molecular weight of 379.24 g/mol. Its IUPAC name is 2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylamino]butan-1-ol
PubChem CID11841955
Molecular FormulaC14H22INO3
Molecular Weight379.24 g/mol
Exact Mass379.06
IUPAC Name2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylamino]butan-1-ol
SMILESCCOc1cc(CNC(CC)CO)cc(I)c1OC
InChIInChI=1S/C14H22INO3/c1-4-11(9-17)16-8-10-6-12(15)14(18-3)13(7-10)19-5-2/h6-7,11,16-17H,4-5,8-9H2,1-3H3
InChIKeyQUCCOJZVWGWNSM-UHFFFAOYSA-N
XLogP2.56
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylamino]butan-1-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

(2S)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylamino]butan-1-ol
CID 979758
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol
CID 4717396
(2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol
CID 40726286
2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 2987537
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292090
(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 40726397
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 4722284
(2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol
CID 29226823
(2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 40726282
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292093
2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol
CID 4722188
(2S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 51995108

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylamino]butan-1-ol?
The IUPAC name of 2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylamino]butan-1-ol (CID 11841955) is 2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylamino]butan-1-ol.
What is the SMILES notation for 2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylamino]butan-1-ol?
The canonical SMILES for 2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylamino]butan-1-ol is CCOc1cc(CNC(CC)CO)cc(I)c1OC.
What is the InChIKey of 2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylamino]butan-1-ol?
The InChIKey is QUCCOJZVWGWNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22INO3/c1-4-11(9-17)16-8-10-6-12(15)14(18-3)13(7-10)19-5-2/h6-7,11,16-17H,4-5,8-9H2,1-3H3.
What are the key properties of 2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylamino]butan-1-ol?
2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylamino]butan-1-ol has a molecular weight of 379.24 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylamino]butan-1-ol is sourced from PubChem (CID 11841955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).