4,4-dimethyl-6-[(4-nitrophenyl)methylamino]hexanoic acid

C15H22N2O4 — CID 65287617

IUPAC4,4-dimethyl-6-[(4-nitrophenyl)methylamino]hexanoic acid
SMILESCC(C)(CCNCc1ccc([N+](=O)[O-])cc1)CCC(=O)O
InChIInChI=1S/C15H22N2O4/c1-15(2,8-7-14(18)19)9-10-16-11-12-3-5-13(6-4-12)17(20)21/h3-6,16H,7-11H2,1-2H3,(H,18,19)
InChIKeyHLYJKANUONCOLE-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.97
Rot. Bonds9

About 4,4-dimethyl-6-[(4-nitrophenyl)methylamino]hexanoic acid

4,4-dimethyl-6-[(4-nitrophenyl)methylamino]hexanoic acid (PubChem CID 65287617) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4,4-dimethyl-6-[(4-nitrophenyl)methylamino]hexanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-6-[(4-nitrophenyl)methylamino]hexanoic acid
PubChem CID65287617
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name4,4-dimethyl-6-[(4-nitrophenyl)methylamino]hexanoic acid
SMILESCC(C)(CCNCc1ccc([N+](=O)[O-])cc1)CCC(=O)O
InChIInChI=1S/C15H22N2O4/c1-15(2,8-7-14(18)19)9-10-16-11-12-3-5-13(6-4-12)17(20)21/h3-6,16H,7-11H2,1-2H3,(H,18,19)
InChIKeyHLYJKANUONCOLE-UHFFFAOYSA-N
XLogP2.97
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.97
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

6-[(4-ethylphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287724
N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 115605393
4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid
CID 17157967
6-[(4-chloro-3-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 106468535
4-[(4-nitrophenyl)methylamino]butanamide
CID 60865200
2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196
N,N-diethyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 60926865
6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287200
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287822
N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 4721334
4-[2-(4-nitrophenyl)ethylamino]butanoic acid
CID 43520095

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-[(4-nitrophenyl)methylamino]hexanoic acid?
The IUPAC name of 4,4-dimethyl-6-[(4-nitrophenyl)methylamino]hexanoic acid (CID 65287617) is 4,4-dimethyl-6-[(4-nitrophenyl)methylamino]hexanoic acid.
What is the SMILES notation for 4,4-dimethyl-6-[(4-nitrophenyl)methylamino]hexanoic acid?
The canonical SMILES for 4,4-dimethyl-6-[(4-nitrophenyl)methylamino]hexanoic acid is CC(C)(CCNCc1ccc([N+](=O)[O-])cc1)CCC(=O)O.
What is the InChIKey of 4,4-dimethyl-6-[(4-nitrophenyl)methylamino]hexanoic acid?
The InChIKey is HLYJKANUONCOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,8-7-14(18)19)9-10-16-11-12-3-5-13(6-4-12)17(20)21/h3-6,16H,7-11H2,1-2H3,(H,18,19).
What are the key properties of 4,4-dimethyl-6-[(4-nitrophenyl)methylamino]hexanoic acid?
4,4-dimethyl-6-[(4-nitrophenyl)methylamino]hexanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-[(4-nitrophenyl)methylamino]hexanoic acid is sourced from PubChem (CID 65287617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).