3-[5-hydroxypentyl(methyl)amino]-4-methyl-5-nitrobenzoic acid

C14H20N2O5 — CID 107200300

IUPAC3-[5-hydroxypentyl(methyl)amino]-4-methyl-5-nitrobenzoic acid
SMILESCc1c(N(C)CCCCCO)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-10-12(15(2)6-4-3-5-7-17)8-11(14(18)19)9-13(10)16(20)21/h8-9,17H,3-7H2,1-2H3,(H,18,19)
InChIKeyOZHLXRGGHKHCNN-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.20
Rot. Bonds8

About 3-[5-hydroxypentyl(methyl)amino]-4-methyl-5-nitrobenzoic acid

3-[5-hydroxypentyl(methyl)amino]-4-methyl-5-nitrobenzoic acid (PubChem CID 107200300) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-[5-hydroxypentyl(methyl)amino]-4-methyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[5-hydroxypentyl(methyl)amino]-4-methyl-5-nitrobenzoic acid
PubChem CID107200300
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name3-[5-hydroxypentyl(methyl)amino]-4-methyl-5-nitrobenzoic acid
SMILESCc1c(N(C)CCCCCO)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-10-12(15(2)6-4-3-5-7-17)8-11(14(18)19)9-13(10)16(20)21/h8-9,17H,3-7H2,1-2H3,(H,18,19)
InChIKeyOZHLXRGGHKHCNN-UHFFFAOYSA-N
XLogP2.20
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
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

3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid
CID 82784437
3-[5-hydroxypentyl(methyl)amino]-4-nitrobenzonitrile
CID 107203501
3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235
3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid
CID 62487645
3-[ethyl(2-methylbutyl)amino]-4-methyl-5-nitrobenzoic acid
CID 79479954
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
4-[2-(dimethylamino)ethyl]-3,5-dinitrobenzoic acid
CID 15142602
3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 82783889
3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 112660333
5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol
CID 107201821
5-(4-methyl-3,5-dinitrophenyl)-5-oxopentanoic acid
CID 19348330
5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol
CID 107200869

Frequently Asked Questions

What is the IUPAC name of 3-[5-hydroxypentyl(methyl)amino]-4-methyl-5-nitrobenzoic acid?
The IUPAC name of 3-[5-hydroxypentyl(methyl)amino]-4-methyl-5-nitrobenzoic acid (CID 107200300) is 3-[5-hydroxypentyl(methyl)amino]-4-methyl-5-nitrobenzoic acid.
What is the SMILES notation for 3-[5-hydroxypentyl(methyl)amino]-4-methyl-5-nitrobenzoic acid?
The canonical SMILES for 3-[5-hydroxypentyl(methyl)amino]-4-methyl-5-nitrobenzoic acid is Cc1c(N(C)CCCCCO)cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-[5-hydroxypentyl(methyl)amino]-4-methyl-5-nitrobenzoic acid?
The InChIKey is OZHLXRGGHKHCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-10-12(15(2)6-4-3-5-7-17)8-11(14(18)19)9-13(10)16(20)21/h8-9,17H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-hydroxypentyl(methyl)amino]-4-methyl-5-nitrobenzoic acid?
3-[5-hydroxypentyl(methyl)amino]-4-methyl-5-nitrobenzoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-hydroxypentyl(methyl)amino]-4-methyl-5-nitrobenzoic acid is sourced from PubChem (CID 107200300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).