4-(3-methoxy-4-nitroanilino)-2-phenylbutan-2-ol

C17H20N2O4 — CID 133495818

IUPAC4-(3-methoxy-4-nitroanilino)-2-phenylbutan-2-ol
SMILESCOc1cc(NCCC(C)(O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O4/c1-17(20,13-6-4-3-5-7-13)10-11-18-14-8-9-15(19(21)22)16(12-14)23-2/h3-9,12,18,20H,10-11H2,1-2H3
InChIKeyIZUYSVAXTONEDH-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.31
Rot. Bonds7

About 4-(3-methoxy-4-nitroanilino)-2-phenylbutan-2-ol

4-(3-methoxy-4-nitroanilino)-2-phenylbutan-2-ol (PubChem CID 133495818) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-(3-methoxy-4-nitroanilino)-2-phenylbutan-2-ol.

Molecular Properties

Compound Name4-(3-methoxy-4-nitroanilino)-2-phenylbutan-2-ol
PubChem CID133495818
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name4-(3-methoxy-4-nitroanilino)-2-phenylbutan-2-ol
SMILESCOc1cc(NCCC(C)(O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O4/c1-17(20,13-6-4-3-5-7-13)10-11-18-14-8-9-15(19(21)22)16(12-14)23-2/h3-9,12,18,20H,10-11H2,1-2H3
InChIKeyIZUYSVAXTONEDH-UHFFFAOYSA-N
XLogP3.31
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 63671596
N-(2-methoxyethyl)-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 83030913
3-methoxy-4-nitro-N-pent-4-ynylaniline
CID 103704458
2-(3-methoxy-4-nitroanilino)-N-methylethanesulfonamide
CID 106337823
N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine
CID 63671189
N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 63672015
N-(3-methoxy-4-nitrophenyl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine
CID 133412433
4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130927
2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol
CID 133448219
N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline
CID 63672136
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-4-nitroanilino)-2-phenylbutan-2-ol?
The IUPAC name of 4-(3-methoxy-4-nitroanilino)-2-phenylbutan-2-ol (CID 133495818) is 4-(3-methoxy-4-nitroanilino)-2-phenylbutan-2-ol.
What is the SMILES notation for 4-(3-methoxy-4-nitroanilino)-2-phenylbutan-2-ol?
The canonical SMILES for 4-(3-methoxy-4-nitroanilino)-2-phenylbutan-2-ol is COc1cc(NCCC(C)(O)c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methoxy-4-nitroanilino)-2-phenylbutan-2-ol?
The InChIKey is IZUYSVAXTONEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-17(20,13-6-4-3-5-7-13)10-11-18-14-8-9-15(19(21)22)16(12-14)23-2/h3-9,12,18,20H,10-11H2,1-2H3.
What are the key properties of 4-(3-methoxy-4-nitroanilino)-2-phenylbutan-2-ol?
4-(3-methoxy-4-nitroanilino)-2-phenylbutan-2-ol has a molecular weight of 316.36 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-nitroanilino)-2-phenylbutan-2-ol is sourced from PubChem (CID 133495818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).