3-[(3,3-dimethylbutylamino)methyl]-4-nitrobenzoic acid

C14H20N2O4 — CID 70346726

IUPAC3-[(3,3-dimethylbutylamino)methyl]-4-nitrobenzoic acid
SMILESCC(C)(C)CCNCc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-14(2,3)6-7-15-9-11-8-10(13(17)18)4-5-12(11)16(19)20/h4-5,8,15H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyHYHBRJQEPIUZAU-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.82
Rot. Bonds6

About 3-[(3,3-dimethylbutylamino)methyl]-4-nitrobenzoic acid

3-[(3,3-dimethylbutylamino)methyl]-4-nitrobenzoic acid (PubChem CID 70346726) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[(3,3-dimethylbutylamino)methyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(3,3-dimethylbutylamino)methyl]-4-nitrobenzoic acid
PubChem CID70346726
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-[(3,3-dimethylbutylamino)methyl]-4-nitrobenzoic acid
SMILESCC(C)(C)CCNCc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-14(2,3)6-7-15-9-11-8-10(13(17)18)4-5-12(11)16(19)20/h4-5,8,15H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyHYHBRJQEPIUZAU-UHFFFAOYSA-N
XLogP2.82
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-nitro-3-[[[(2S)-oxetan-2-yl]methylamino]methyl]benzoic acid
CID 175853447
N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide
CID 115642689
4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid
CID 61481124
3-tert-butyl-4-nitrobenzoic acid
CID 131376694
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-[2,2-dimethylpropyl(methyl)amino]-4-nitrobenzoic acid
CID 82783893
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide
CID 78998670
3-(diethoxyphosphorylmethyl)-4-nitrobenzoic acid
CID 126482181
3-[[2-[(5-carboxy-2-hydroxyphenyl)methylamino]ethylamino]methyl]-4-hydroxybenzoic acid
CID 102164830
tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate
CID 22451780

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethylbutylamino)methyl]-4-nitrobenzoic acid?
The IUPAC name of 3-[(3,3-dimethylbutylamino)methyl]-4-nitrobenzoic acid (CID 70346726) is 3-[(3,3-dimethylbutylamino)methyl]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(3,3-dimethylbutylamino)methyl]-4-nitrobenzoic acid?
The canonical SMILES for 3-[(3,3-dimethylbutylamino)methyl]-4-nitrobenzoic acid is CC(C)(C)CCNCc1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(3,3-dimethylbutylamino)methyl]-4-nitrobenzoic acid?
The InChIKey is HYHBRJQEPIUZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(2,3)6-7-15-9-11-8-10(13(17)18)4-5-12(11)16(19)20/h4-5,8,15H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 3-[(3,3-dimethylbutylamino)methyl]-4-nitrobenzoic acid?
3-[(3,3-dimethylbutylamino)methyl]-4-nitrobenzoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethylbutylamino)methyl]-4-nitrobenzoic acid is sourced from PubChem (CID 70346726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).