[4-(aminomethyl)phenyl]methanol;4-(hydroxymethyl)benzonitrile;N-[[4-(hydroxymethyl)phenyl]methyl]-5-nitrofuran-2-carboxamide;N-[[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]methyl]-5-nitrofuran-2-carboxamide;5-nitrofuran-2-carboxylic acid

C52H54N10O16 — CID 172948961

IUPAC[4-(aminomethyl)phenyl]methanol;4-(hydroxymethyl)benzonitrile;N-[[4-(hydroxymethyl)phenyl]methyl]-5-nitrofuran-2-carboxamide;N-[[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]methyl]-5-nitrofuran-2-carboxamide;5-nitrofuran-2-carboxylic acid
SMILESCN1CCN(/N=C/c2ccc(CNC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1.N#Cc1ccc(CO)cc1.NCc1ccc(CO)cc1.O=C(NCc1ccc(CO)cc1)c1ccc([N+](=O)[O-])o1.O=C(O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H21N5O4.C13H12N2O5.C8H11NO.C8H7NO.C5H3NO5/c1-21-8-10-22(11-9-21)20-13-15-4-2-14(3-5-15)12-19-18(24)16-6-7-17(27-16)23(25)26;16-8-10-3-1-9(2-4-10)7-14-13(17)11-5-6-12(20-11)15(18)19;2*9-5-7-1-3-8(6-10)4-2-7;7-5(8)3-1-2-4(11-3)6(9)10/h2-7,13H,8-12H2,1H3,(H,19,24);1-6,16H,7-8H2,(H,14,17);1-4,10H,5-6,9H2;1-4,10H,6H2;1-2H,(H,7,8)/b20-13+;;;;
InChIKeyTVBITFWKXJBQSS-VHRJBDHUSA-N
MW1075.06 g/mol
LogP5.88
Rot. Bonds16

About [4-(aminomethyl)phenyl]methanol;4-(hydroxymethyl)benzonitrile;N-[[4-(hydroxymethyl)phenyl]methyl]-5-nitrofuran-2-carboxamide;N-[[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]methyl]-5-nitrofuran-2-carboxamide;5-nitrofuran-2-carboxylic acid

[4-(aminomethyl)phenyl]methanol;4-(hydroxymethyl)benzonitrile;N-[[4-(hydroxymethyl)phenyl]methyl]-5-nitrofuran-2-carboxamide;N-[[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]methyl]-5-nitrofuran-2-carboxamide;5-nitrofuran-2-carboxylic acid (PubChem CID 172948961) has the molecular formula C52H54N10O16 and a molecular weight of 1075.06 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]methanol;4-(hydroxymethyl)benzonitrile;N-[[4-(hydroxymethyl)phenyl]methyl]-5-nitrofuran-2-carboxamide;N-[[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]methyl]-5-nitrofuran-2-carboxamide;5-nitrofuran-2-carboxylic acid.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl]methanol;4-(hydroxymethyl)benzonitrile;N-[[4-(hydroxymethyl)phenyl]methyl]-5-nitrofuran-2-carboxamide;N-[[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]methyl]-5-nitrofuran-2-carboxamide;5-nitrofuran-2-carboxylic acid
PubChem CID172948961
Molecular FormulaC52H54N10O16
Molecular Weight1075.06 g/mol
Exact Mass1074.37
IUPAC Name[4-(aminomethyl)phenyl]methanol;4-(hydroxymethyl)benzonitrile;N-[[4-(hydroxymethyl)phenyl]methyl]-5-nitrofuran-2-carboxamide;N-[[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]methyl]-5-nitrofuran-2-carboxamide;5-nitrofuran-2-carboxylic acid
SMILESCN1CCN(/N=C/c2ccc(CNC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1.N#Cc1ccc(CO)cc1.NCc1ccc(CO)cc1.O=C(NCc1ccc(CO)cc1)c1ccc([N+](=O)[O-])o1.O=C(O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H21N5O4.C13H12N2O5.C8H11NO.C8H7NO.C5H3NO5/c1-21-8-10-22(11-9-21)20-13-15-4-2-14(3-5-15)12-19-18(24)16-6-7-17(27-16)23(25)26;16-8-10-3-1-9(2-4-10)7-14-13(17)11-5-6-12(20-11)15(18)19;2*9-5-7-1-3-8(6-10)4-2-7;7-5(8)3-1-2-4(11-3)6(9)10/h2-7,13H,8-12H2,1H3,(H,19,24);1-6,16H,7-8H2,(H,14,17);1-4,10H,5-6,9H2;1-4,10H,6H2;1-2H,(H,7,8)/b20-13+;;;;
InChIKeyTVBITFWKXJBQSS-VHRJBDHUSA-N
XLogP5.88
TPSA393.68 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001075.06
LogP ≤ 55.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-(aminomethyl)phenyl]methanol;4-(hydroxymethyl)benzonitrile;N-[[4-(hydroxymethyl)phenyl]methyl]-5-nitrofuran-2-carboxamide;N-[[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]methyl]-5-nitrofuran-2-carboxamide;5-nitrofuran-2-carboxylic acid with MolForge

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Related Compounds

4-[(4-methylpiperazin-1-yl)iminomethyl]benzonitrile
CID 2343693
N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-5-nitrofuran-2-carboxamide
CID 71935383
N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide
CID 17146050
(4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate
CID 2375919
N-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide
CID 34164755
N-(4-cyanophenyl)-N-methyl-5-nitrofuran-2-carboxamide
CID 62983455
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310
2-[(5-nitrofuran-2-carbonyl)amino]acetic acid
CID 2079408
N-(3-aminopropyl)-5-nitrofuran-2-carboxamide
CID 24697621
5-nitro-N-(2-piperazin-1-ylethyl)furan-2-carboxamide;hydrochloride
CID 119445931
N-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-5-nitrofuran-2-carboxamide
CID 51082850
N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 47161871

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl]methanol;4-(hydroxymethyl)benzonitrile;N-[[4-(hydroxymethyl)phenyl]methyl]-5-nitrofuran-2-carboxamide;N-[[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]methyl]-5-nitrofuran-2-carboxamide;5-nitrofuran-2-carboxylic acid?
The IUPAC name of [4-(aminomethyl)phenyl]methanol;4-(hydroxymethyl)benzonitrile;N-[[4-(hydroxymethyl)phenyl]methyl]-5-nitrofuran-2-carboxamide;N-[[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]methyl]-5-nitrofuran-2-carboxamide;5-nitrofuran-2-carboxylic acid (CID 172948961) is [4-(aminomethyl)phenyl]methanol;4-(hydroxymethyl)benzonitrile;N-[[4-(hydroxymethyl)phenyl]methyl]-5-nitrofuran-2-carboxamide;N-[[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]methyl]-5-nitrofuran-2-carboxamide;5-nitrofuran-2-carboxylic acid.
What is the SMILES notation for [4-(aminomethyl)phenyl]methanol;4-(hydroxymethyl)benzonitrile;N-[[4-(hydroxymethyl)phenyl]methyl]-5-nitrofuran-2-carboxamide;N-[[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]methyl]-5-nitrofuran-2-carboxamide;5-nitrofuran-2-carboxylic acid?
The canonical SMILES for [4-(aminomethyl)phenyl]methanol;4-(hydroxymethyl)benzonitrile;N-[[4-(hydroxymethyl)phenyl]methyl]-5-nitrofuran-2-carboxamide;N-[[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]methyl]-5-nitrofuran-2-carboxamide;5-nitrofuran-2-carboxylic acid is CN1CCN(/N=C/c2ccc(CNC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1.N#Cc1ccc(CO)cc1.NCc1ccc(CO)cc1.O=C(NCc1ccc(CO)cc1)c1ccc([N+](=O)[O-])o1.O=C(O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [4-(aminomethyl)phenyl]methanol;4-(hydroxymethyl)benzonitrile;N-[[4-(hydroxymethyl)phenyl]methyl]-5-nitrofuran-2-carboxamide;N-[[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]methyl]-5-nitrofuran-2-carboxamide;5-nitrofuran-2-carboxylic acid?
The InChIKey is TVBITFWKXJBQSS-VHRJBDHUSA-N. The full InChI is InChI=1S/C18H21N5O4.C13H12N2O5.C8H11NO.C8H7NO.C5H3NO5/c1-21-8-10-22(11-9-21)20-13-15-4-2-14(3-5-15)12-19-18(24)16-6-7-17(27-16)23(25)26;16-8-10-3-1-9(2-4-10)7-14-13(17)11-5-6-12(20-11)15(18)19;2*9-5-7-1-3-8(6-10)4-2-7;7-5(8)3-1-2-4(11-3)6(9)10/h2-7,13H,8-12H2,1H3,(H,19,24);1-6,16H,7-8H2,(H,14,17);1-4,10H,5-6,9H2;1-4,10H,6H2;1-2H,(H,7,8)/b20-13+;;;;.
What are the key properties of [4-(aminomethyl)phenyl]methanol;4-(hydroxymethyl)benzonitrile;N-[[4-(hydroxymethyl)phenyl]methyl]-5-nitrofuran-2-carboxamide;N-[[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]methyl]-5-nitrofuran-2-carboxamide;5-nitrofuran-2-carboxylic acid?
[4-(aminomethyl)phenyl]methanol;4-(hydroxymethyl)benzonitrile;N-[[4-(hydroxymethyl)phenyl]methyl]-5-nitrofuran-2-carboxamide;N-[[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]methyl]-5-nitrofuran-2-carboxamide;5-nitrofuran-2-carboxylic acid has a molecular weight of 1075.06 g/mol, XLogP of 5.88, 16 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl]methanol;4-(hydroxymethyl)benzonitrile;N-[[4-(hydroxymethyl)phenyl]methyl]-5-nitrofuran-2-carboxamide;N-[[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]methyl]-5-nitrofuran-2-carboxamide;5-nitrofuran-2-carboxylic acid is sourced from PubChem (CID 172948961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).