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

C14H22INO3 — CID 979758

IUPAC(2S)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylamino]butan-1-ol
SMILESCCOc1c(I)cc(CN[C@@H](CC)CO)cc1OC
InChIInChI=1S/C14H22INO3/c1-4-11(9-17)16-8-10-6-12(15)14(19-5-2)13(7-10)18-3/h6-7,11,16-17H,4-5,8-9H2,1-3H3/t11-/m0/s1
InChIKeyRMMJAYHZDJQZTQ-NSHDSACASA-N
MW379.24 g/mol
LogP2.56
Rot. Bonds8

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

(2S)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylamino]butan-1-ol (PubChem CID 979758) has the molecular formula C14H22INO3 and a molecular weight of 379.24 g/mol. Its IUPAC name is (2S)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylamino]butan-1-ol
PubChem CID979758
Molecular FormulaC14H22INO3
Molecular Weight379.24 g/mol
Exact Mass379.06
IUPAC Name(2S)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylamino]butan-1-ol
SMILESCCOc1c(I)cc(CN[C@@H](CC)CO)cc1OC
InChIInChI=1S/C14H22INO3/c1-4-11(9-17)16-8-10-6-12(15)14(19-5-2)13(7-10)18-3/h6-7,11,16-17H,4-5,8-9H2,1-3H3/t11-/m0/s1
InChIKeyRMMJAYHZDJQZTQ-NSHDSACASA-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 (2S)-2-[(4-ethoxy-3-iodo-5-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

2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylamino]butan-1-ol
CID 11841955
(2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol
CID 40726286
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292090
(2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 40726282
2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 2987537
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol
CID 4717396
(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 23623616
(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 40726397
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 4722284
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292093
(2R)-2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 29057590
N-[(3,4-diethoxy-5-iodophenyl)methyl]ethanamine
CID 2213024

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylamino]butan-1-ol (CID 979758) is (2S)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylamino]butan-1-ol is CCOc1c(I)cc(CN[C@@H](CC)CO)cc1OC.
What is the InChIKey of (2S)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylamino]butan-1-ol?
The InChIKey is RMMJAYHZDJQZTQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H22INO3/c1-4-11(9-17)16-8-10-6-12(15)14(19-5-2)13(7-10)18-3/h6-7,11,16-17H,4-5,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylamino]butan-1-ol?
(2S)-2-[(4-ethoxy-3-iodo-5-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 (2S)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylamino]butan-1-ol is sourced from PubChem (CID 979758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).