1-[(4-nitrophenyl)methylideneamino]-3-phenoxypropan-2-ol

C16H16N2O4 — CID 86184636

IUPAC1-[(4-nitrophenyl)methylideneamino]-3-phenoxypropan-2-ol
SMILESO=[N+]([O-])c1ccc(/C=N/CC(O)COc2ccccc2)cc1
InChIInChI=1S/C16H16N2O4/c19-15(12-22-16-4-2-1-3-5-16)11-17-10-13-6-8-14(9-7-13)18(20)21/h1-10,15,19H,11-12H2/b17-10+
InChIKeyHCPRZDKIJQGKDE-LICLKQGHSA-N
MW300.31 g/mol
LogP2.45
Rot. Bonds7

About 1-[(4-nitrophenyl)methylideneamino]-3-phenoxypropan-2-ol

1-[(4-nitrophenyl)methylideneamino]-3-phenoxypropan-2-ol (PubChem CID 86184636) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methylideneamino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methylideneamino]-3-phenoxypropan-2-ol
PubChem CID86184636
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name1-[(4-nitrophenyl)methylideneamino]-3-phenoxypropan-2-ol
SMILESO=[N+]([O-])c1ccc(/C=N/CC(O)COc2ccccc2)cc1
InChIInChI=1S/C16H16N2O4/c19-15(12-22-16-4-2-1-3-5-16)11-17-10-13-6-8-14(9-7-13)18(20)21/h1-10,15,19H,11-12H2/b17-10+
InChIKeyHCPRZDKIJQGKDE-LICLKQGHSA-N
XLogP2.45
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(4-nitrophenyl)methylideneamino]-3-phenoxypropan-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-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
2-[(4-nitrophenyl)methylideneamino]-1-phenylethanol
CID 5252818
1-anilino-3-(4-nitrophenoxy)propan-2-ol
CID 2883975
(2-hydroxy-3-phenoxypropyl)imino-oxido-phenylazanium
CID 14322989
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
[(2S)-2-hydroxy-3-phenoxypropyl] nitrate
CID 177409654
1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 5000056
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705
(2R)-2-hydroxy-3-(4-nitrophenoxy)propanoic acid
CID 166746299
(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
CID 139311755
(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-1-phenylmethanimine
CID 139599955
2-[[(4-nitrophenyl)methylideneamino]methyl]phenol
CID 24749899

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methylideneamino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[(4-nitrophenyl)methylideneamino]-3-phenoxypropan-2-ol (CID 86184636) is 1-[(4-nitrophenyl)methylideneamino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[(4-nitrophenyl)methylideneamino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[(4-nitrophenyl)methylideneamino]-3-phenoxypropan-2-ol is O=[N+]([O-])c1ccc(/C=N/CC(O)COc2ccccc2)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methylideneamino]-3-phenoxypropan-2-ol?
The InChIKey is HCPRZDKIJQGKDE-LICLKQGHSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-15(12-22-16-4-2-1-3-5-16)11-17-10-13-6-8-14(9-7-13)18(20)21/h1-10,15,19H,11-12H2/b17-10+.
What are the key properties of 1-[(4-nitrophenyl)methylideneamino]-3-phenoxypropan-2-ol?
1-[(4-nitrophenyl)methylideneamino]-3-phenoxypropan-2-ol has a molecular weight of 300.31 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methylideneamino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 86184636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).