1-[benzyl(methyl)amino]-3-(2-iodo-5-nitrophenoxy)propan-2-ol

C17H19IN2O4 — CID 154840817

IUPAC1-[benzyl(methyl)amino]-3-(2-iodo-5-nitrophenoxy)propan-2-ol
SMILESCN(Cc1ccccc1)CC(O)COc1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C17H19IN2O4/c1-19(10-13-5-3-2-4-6-13)11-15(21)12-24-17-9-14(20(22)23)7-8-16(17)18/h2-9,15,21H,10-12H2,1H3
InChIKeyNDVNMODRAIRQST-UHFFFAOYSA-N
MW442.25 g/mol
LogP3.07
Rot. Bonds8

About 1-[benzyl(methyl)amino]-3-(2-iodo-5-nitrophenoxy)propan-2-ol

1-[benzyl(methyl)amino]-3-(2-iodo-5-nitrophenoxy)propan-2-ol (PubChem CID 154840817) has the molecular formula C17H19IN2O4 and a molecular weight of 442.25 g/mol. Its IUPAC name is 1-[benzyl(methyl)amino]-3-(2-iodo-5-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[benzyl(methyl)amino]-3-(2-iodo-5-nitrophenoxy)propan-2-ol
PubChem CID154840817
Molecular FormulaC17H19IN2O4
Molecular Weight442.25 g/mol
Exact Mass442.04
IUPAC Name1-[benzyl(methyl)amino]-3-(2-iodo-5-nitrophenoxy)propan-2-ol
SMILESCN(Cc1ccccc1)CC(O)COc1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C17H19IN2O4/c1-19(10-13-5-3-2-4-6-13)11-15(21)12-24-17-9-14(20(22)23)7-8-16(17)18/h2-9,15,21H,10-12H2,1H3
InChIKeyNDVNMODRAIRQST-UHFFFAOYSA-N
XLogP3.07
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.25
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[benzyl(methyl)amino]-3-(2-iodo-5-nitrophenoxy)propan-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

1-[benzyl(methyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 117067141
1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-5-nitropyridin-2-one
CID 96998510
2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol
CID 3116031
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 5000056
(2R)-1-[benzyl(methyl)amino]-3-[5-[(dimethylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 42511734
4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]benzamide
CID 109415224
(2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 42342616
2-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-6-fluorobenzonitrile
CID 109416148
1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938
(2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 94796302
1-[(2-chloro-4-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62016553

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(methyl)amino]-3-(2-iodo-5-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-[benzyl(methyl)amino]-3-(2-iodo-5-nitrophenoxy)propan-2-ol (CID 154840817) is 1-[benzyl(methyl)amino]-3-(2-iodo-5-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-[benzyl(methyl)amino]-3-(2-iodo-5-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-[benzyl(methyl)amino]-3-(2-iodo-5-nitrophenoxy)propan-2-ol is CN(Cc1ccccc1)CC(O)COc1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of 1-[benzyl(methyl)amino]-3-(2-iodo-5-nitrophenoxy)propan-2-ol?
The InChIKey is NDVNMODRAIRQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IN2O4/c1-19(10-13-5-3-2-4-6-13)11-15(21)12-24-17-9-14(20(22)23)7-8-16(17)18/h2-9,15,21H,10-12H2,1H3.
What are the key properties of 1-[benzyl(methyl)amino]-3-(2-iodo-5-nitrophenoxy)propan-2-ol?
1-[benzyl(methyl)amino]-3-(2-iodo-5-nitrophenoxy)propan-2-ol has a molecular weight of 442.25 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(methyl)amino]-3-(2-iodo-5-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 154840817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).