1-[4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]phenyl]ethanol

C21H23N3O4 — CID 4724984

IUPAC1-[4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]phenyl]ethanol
SMILESCC(O)c1ccc(-c2ccc(CNCCNc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C21H23N3O4/c1-15(25)16-2-4-17(5-3-16)21-11-10-20(28-21)14-22-12-13-23-18-6-8-19(9-7-18)24(26)27/h2-11,15,22-23,25H,12-14H2,1H3
InChIKeyRRMNPBMLWOOJGU-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.11
Rot. Bonds9

About 1-[4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]phenyl]ethanol

1-[4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]phenyl]ethanol (PubChem CID 4724984) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-[4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]phenyl]ethanol
PubChem CID4724984
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name1-[4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]phenyl]ethanol
SMILESCC(O)c1ccc(-c2ccc(CNCCNc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C21H23N3O4/c1-15(25)16-2-4-17(5-3-16)21-11-10-20(28-21)14-22-12-13-23-18-6-8-19(9-7-18)24(26)27/h2-11,15,22-23,25H,12-14H2,1H3
InChIKeyRRMNPBMLWOOJGU-UHFFFAOYSA-N
XLogP4.11
TPSA100.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid
CID 17056083
N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17057138
N-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine
CID 4973493
4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline
CID 956234
1-[4-[5-[[2-(dimethylamino)ethylamino]methyl]furan-2-yl]phenyl]ethanol
CID 4725000
1-[4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]phenyl]ethanol;hydrochloride
CID 17333543
(1R)-1-[4-[5-[[3-(dimethylamino)propylamino]methyl]furan-2-yl]phenyl]ethanol
CID 8639245
1-[4-[5-[[(4-methylphenyl)methylamino]methyl]furan-2-yl]phenyl]ethanol
CID 4725011
4-methyl-2-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pentanoic acid
CID 122072992
(1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol
CID 177461578
(2R)-1-(4-nitroanilino)propan-2-ol
CID 7601843
(1S)-1-[4-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]phenyl]ethanol
CID 8639329

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]phenyl]ethanol?
The IUPAC name of 1-[4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]phenyl]ethanol (CID 4724984) is 1-[4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]phenyl]ethanol.
What is the SMILES notation for 1-[4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]phenyl]ethanol?
The canonical SMILES for 1-[4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]phenyl]ethanol is CC(O)c1ccc(-c2ccc(CNCCNc3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of 1-[4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]phenyl]ethanol?
The InChIKey is RRMNPBMLWOOJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-15(25)16-2-4-17(5-3-16)21-11-10-20(28-21)14-22-12-13-23-18-6-8-19(9-7-18)24(26)27/h2-11,15,22-23,25H,12-14H2,1H3.
What are the key properties of 1-[4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]phenyl]ethanol?
1-[4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]phenyl]ethanol has a molecular weight of 381.43 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]phenyl]ethanol is sourced from PubChem (CID 4724984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).