4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid

C15H22N2O4 — CID 107475161

IUPAC4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid
SMILESCc1cc(NCC(CC(C)(C)C)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-10-7-12(5-6-13(10)17(20)21)16-9-11(14(18)19)8-15(2,3)4/h5-7,11,16H,8-9H2,1-4H3,(H,18,19)
InChIKeyQNPZGKPHHMYSRM-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.45
Rot. Bonds6

About 4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid

4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid (PubChem CID 107475161) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid
PubChem CID107475161
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid
SMILESCc1cc(NCC(CC(C)(C)C)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-10-7-12(5-6-13(10)17(20)21)16-9-11(14(18)19)8-15(2,3)4/h5-7,11,16H,8-9H2,1-4H3,(H,18,19)
InChIKeyQNPZGKPHHMYSRM-UHFFFAOYSA-N
XLogP3.45
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-dimethyl-2-[(4-nitroanilino)methyl]pentanoic acid
CID 107475160
4,4-dimethyl-2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475092
4,4-dimethyl-2-[(2-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475077
3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol
CID 64540653
1-(3-methyl-4-nitroanilino)pentan-2-ol
CID 115622923
1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol
CID 56791636
2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid
CID 62912626
2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid
CID 107475171
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
N-(2-methoxy-2-phenylethyl)-3-methyl-4-nitroaniline
CID 78895934
(1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol
CID 97325892
2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid
CID 66165114

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid (CID 107475161) is 4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid is Cc1cc(NCC(CC(C)(C)C)C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid?
The InChIKey is QNPZGKPHHMYSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10-7-12(5-6-13(10)17(20)21)16-9-11(14(18)19)8-15(2,3)4/h5-7,11,16H,8-9H2,1-4H3,(H,18,19).
What are the key properties of 4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid?
4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid is sourced from PubChem (CID 107475161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).