2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid

C13H18N2O5 — CID 103244330

IUPAC2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid
SMILESCOCCCCNCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H18N2O5/c1-20-8-3-2-7-14-9-10-5-4-6-11(15(18)19)12(10)13(16)17/h4-6,14H,2-3,7-9H2,1H3,(H,16,17)
InChIKeyRKFQSTHZIVOPNE-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.81
Rot. Bonds9

About 2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid

2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid (PubChem CID 103244330) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid
PubChem CID103244330
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid
SMILESCOCCCCNCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H18N2O5/c1-20-8-3-2-7-14-9-10-5-4-6-11(15(18)19)12(10)13(16)17/h4-6,14H,2-3,7-9H2,1H3,(H,16,17)
InChIKeyRKFQSTHZIVOPNE-UHFFFAOYSA-N
XLogP1.81
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.81
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

2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid
CID 103244775
N-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine
CID 114048741
2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
CID 103261704
2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid
CID 103240256
2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid
CID 103262437
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
CID 103239583
2-[(5-methoxypentylamino)methyl]benzoic acid
CID 114131402
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103245336
2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid
CID 103269096
2-[[2-methoxyethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 104826005
2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid
CID 103247141

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid (CID 103244330) is 2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid is COCCCCNCc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid?
The InChIKey is RKFQSTHZIVOPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-20-8-3-2-7-14-9-10-5-4-6-11(15(18)19)12(10)13(16)17/h4-6,14H,2-3,7-9H2,1H3,(H,16,17).
What are the key properties of 2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid?
2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid has a molecular weight of 282.30 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 103244330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).