4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid

C16H17N3O4 — CID 17157967

IUPAC4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17N3O4/c20-16(21)13-3-1-12(2-4-13)11-17-9-10-18-14-5-7-15(8-6-14)19(22)23/h1-8,17-18H,9-11H2,(H,20,21)
InChIKeyNLZYMUUNYLFJST-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.49
Rot. Bonds8

About 4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid

4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid (PubChem CID 17157967) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid
PubChem CID17157967
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17N3O4/c20-16(21)13-3-1-12(2-4-13)11-17-9-10-18-14-5-7-15(8-6-14)19(22)23/h1-8,17-18H,9-11H2,(H,20,21)
InChIKeyNLZYMUUNYLFJST-UHFFFAOYSA-N
XLogP2.49
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291539
4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid
CID 17056083
4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 46415597
N'-(4-nitrophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethane-1,2-diamine
CID 4717853
4,4-dimethyl-6-[(4-nitrophenyl)methylamino]hexanoic acid
CID 65287617
1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea
CID 38233006
2-(4-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid
CID 17367876
N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 115605393
N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 17157962
cesium;hydride;4-nitrobenzoic acid
CID 174438488
N-[2-(4-nitroanilino)ethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9309128
N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
CID 22353776

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid (CID 17157967) is 4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCCNc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid?
The InChIKey is NLZYMUUNYLFJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c20-16(21)13-3-1-12(2-4-13)11-17-9-10-18-14-5-7-15(8-6-14)19(22)23/h1-8,17-18H,9-11H2,(H,20,21).
What are the key properties of 4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid?
4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid has a molecular weight of 315.33 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 17157967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).