3-[5-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride

C20H19Cl2N3O5 — CID 17212837

IUPAC3-[5-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(-c2ccc(CNCCNc3ccc([N+](=O)[O-])cc3Cl)o2)c1
InChIInChI=1S/C20H18ClN3O5.ClH/c21-17-11-15(24(27)28)4-6-18(17)23-9-8-22-12-16-5-7-19(29-16)13-2-1-3-14(10-13)20(25)26;/h1-7,10-11,22-23H,8-9,12H2,(H,25,26);1H
InChIKeyNYMHKJYSEXVUJO-UHFFFAOYSA-N
MW452.29 g/mol
LogP4.83
Rot. Bonds9

About 3-[5-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride

3-[5-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride (PubChem CID 17212837) has the molecular formula C20H19Cl2N3O5 and a molecular weight of 452.29 g/mol. Its IUPAC name is 3-[5-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[5-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
PubChem CID17212837
Molecular FormulaC20H19Cl2N3O5
Molecular Weight452.29 g/mol
Exact Mass451.07
IUPAC Name3-[5-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(-c2ccc(CNCCNc3ccc([N+](=O)[O-])cc3Cl)o2)c1
InChIInChI=1S/C20H18ClN3O5.ClH/c21-17-11-15(24(27)28)4-6-18(17)23-9-8-22-12-16-5-7-19(29-16)13-2-1-3-14(10-13)20(25)26;/h1-7,10-11,22-23H,8-9,12H2,(H,25,26);1H
InChIKeyNYMHKJYSEXVUJO-UHFFFAOYSA-N
XLogP4.83
TPSA117.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 54.83
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-(2-chloro-4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056084
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17333023
N'-(2-chloro-4-nitrophenyl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethane-1,2-diamine;hydrochloride
CID 17213061
3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid
CID 17212798
4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid
CID 17056083
N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 17056447
N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17057138
N'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17294099
N'-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292360
3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212789
N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 17158001
N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717635

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride?
The IUPAC name of 3-[5-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride (CID 17212837) is 3-[5-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[5-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride?
The canonical SMILES for 3-[5-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride is Cl.O=C(O)c1cccc(-c2ccc(CNCCNc3ccc([N+](=O)[O-])cc3Cl)o2)c1.
What is the InChIKey of 3-[5-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride?
The InChIKey is NYMHKJYSEXVUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5.ClH/c21-17-11-15(24(27)28)4-6-18(17)23-9-8-22-12-16-5-7-19(29-16)13-2-1-3-14(10-13)20(25)26;/h1-7,10-11,22-23H,8-9,12H2,(H,25,26);1H.
What are the key properties of 3-[5-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride?
3-[5-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride has a molecular weight of 452.29 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 17212837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).