1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol

C14H22N2O5 — CID 63930219

IUPAC1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
SMILESCOCC(O)COc1ccc(CNC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O5/c1-10(2)15-7-11-4-5-14(13(6-11)16(18)19)21-9-12(17)8-20-3/h4-6,10,12,15,17H,7-9H2,1-3H3
InChIKeyKWXYYGIUTTXNEB-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.48
Rot. Bonds9

About 1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol

1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol (PubChem CID 63930219) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
PubChem CID63930219
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
SMILESCOCC(O)COc1ccc(CNC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O5/c1-10(2)15-7-11-4-5-14(13(6-11)16(18)19)21-9-12(17)8-20-3/h4-6,10,12,15,17H,7-9H2,1-3H3
InChIKeyKWXYYGIUTTXNEB-UHFFFAOYSA-N
XLogP1.48
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]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

N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine
CID 54939519
1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol
CID 63929267
N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60881068
3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol
CID 82833768
1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine
CID 113382678
2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol
CID 43499927
N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63058393
2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249779
N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine
CID 62105475
2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43311885
N-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63058225
3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propane-1,2-diol
CID 82849672

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol (CID 63930219) is 1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol is COCC(O)COc1ccc(CNC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol?
The InChIKey is KWXYYGIUTTXNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-10(2)15-7-11-4-5-14(13(6-11)16(18)19)21-9-12(17)8-20-3/h4-6,10,12,15,17H,7-9H2,1-3H3.
What are the key properties of 1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol?
1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol has a molecular weight of 298.34 g/mol, XLogP of 1.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 63930219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).