4-[(4-nitrophenyl)methylamino]-3-phenylbutan-1-ol

C17H20N2O3 — CID 111449092

IUPAC4-[(4-nitrophenyl)methylamino]-3-phenylbutan-1-ol
SMILESO=[N+]([O-])c1ccc(CNCC(CCO)c2ccccc2)cc1
InChIInChI=1S/C17H20N2O3/c20-11-10-16(15-4-2-1-3-5-15)13-18-12-14-6-8-17(9-7-14)19(21)22/h1-9,16,18,20H,10-13H2
InChIKeyWBLDNTHUHGGLPJ-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.85
Rot. Bonds8

About 4-[(4-nitrophenyl)methylamino]-3-phenylbutan-1-ol

4-[(4-nitrophenyl)methylamino]-3-phenylbutan-1-ol (PubChem CID 111449092) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methylamino]-3-phenylbutan-1-ol.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methylamino]-3-phenylbutan-1-ol
PubChem CID111449092
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name4-[(4-nitrophenyl)methylamino]-3-phenylbutan-1-ol
SMILESO=[N+]([O-])c1ccc(CNCC(CCO)c2ccccc2)cc1
InChIInChI=1S/C17H20N2O3/c20-11-10-16(15-4-2-1-3-5-15)13-18-12-14-6-8-17(9-7-14)19(21)22/h1-9,16,18,20H,10-13H2
InChIKeyWBLDNTHUHGGLPJ-UHFFFAOYSA-N
XLogP2.85
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[(4-fluorophenyl)methylamino]-3-phenylbutan-1-ol
CID 111449004
3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol
CID 66092473
2-hydroxy-N-[(4-nitrophenyl)methyl]-2-phenylacetamide
CID 110900157
3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol
CID 111119239
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705
3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol
CID 170764570
2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 115757471
(2R)-2-methoxy-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 124603860
2-[(4-nitrophenyl)methylamino]-N-phenylacetamide
CID 60875406
4-(4-nitrophenyl)-4-phenylbutanoic acid
CID 70520346
2-[(4-nitrophenyl)methylamino]-N,2-diphenylacetamide
CID 60542252

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methylamino]-3-phenylbutan-1-ol?
The IUPAC name of 4-[(4-nitrophenyl)methylamino]-3-phenylbutan-1-ol (CID 111449092) is 4-[(4-nitrophenyl)methylamino]-3-phenylbutan-1-ol.
What is the SMILES notation for 4-[(4-nitrophenyl)methylamino]-3-phenylbutan-1-ol?
The canonical SMILES for 4-[(4-nitrophenyl)methylamino]-3-phenylbutan-1-ol is O=[N+]([O-])c1ccc(CNCC(CCO)c2ccccc2)cc1.
What is the InChIKey of 4-[(4-nitrophenyl)methylamino]-3-phenylbutan-1-ol?
The InChIKey is WBLDNTHUHGGLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c20-11-10-16(15-4-2-1-3-5-15)13-18-12-14-6-8-17(9-7-14)19(21)22/h1-9,16,18,20H,10-13H2.
What are the key properties of 4-[(4-nitrophenyl)methylamino]-3-phenylbutan-1-ol?
4-[(4-nitrophenyl)methylamino]-3-phenylbutan-1-ol has a molecular weight of 300.36 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methylamino]-3-phenylbutan-1-ol is sourced from PubChem (CID 111449092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).