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

C14H20N2O4 — CID 107475160

IUPAC4,4-dimethyl-2-[(4-nitroanilino)methyl]pentanoic acid
SMILESCC(C)(C)CC(CNc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-14(2,3)8-10(13(17)18)9-15-11-4-6-12(7-5-11)16(19)20/h4-7,10,15H,8-9H2,1-3H3,(H,17,18)
InChIKeyJFUBBIQWOJVEJA-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.14
Rot. Bonds6

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

4,4-dimethyl-2-[(4-nitroanilino)methyl]pentanoic acid (PubChem CID 107475160) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(4-nitroanilino)methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[(4-nitroanilino)methyl]pentanoic acid
PubChem CID107475160
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4,4-dimethyl-2-[(4-nitroanilino)methyl]pentanoic acid
SMILESCC(C)(C)CC(CNc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-14(2,3)8-10(13(17)18)9-15-11-4-6-12(7-5-11)16(19)20/h4-7,10,15H,8-9H2,1-3H3,(H,17,18)
InChIKeyJFUBBIQWOJVEJA-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
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-[(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-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475092
2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid
CID 107475171
4,4-dimethyl-2-[(2-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475077
4,4-dimethyl-2-[(pyridin-4-ylamino)methyl]pentanoic acid
CID 107475108
(2R)-1-(4-nitroanilino)propan-2-ol
CID 7601843
methyl 2-methyl-3-(4-nitroanilino)propanoate
CID 15530433
2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid
CID 107474966
N-(2,2-dimethoxyethyl)-4-nitroaniline
CID 19371061
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
N-(2-methylsulfanylpropyl)-4-nitroaniline
CID 115899131
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
CID 69175766

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(4-nitroanilino)methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[(4-nitroanilino)methyl]pentanoic acid (CID 107475160) is 4,4-dimethyl-2-[(4-nitroanilino)methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[(4-nitroanilino)methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[(4-nitroanilino)methyl]pentanoic acid is CC(C)(C)CC(CNc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 4,4-dimethyl-2-[(4-nitroanilino)methyl]pentanoic acid?
The InChIKey is JFUBBIQWOJVEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(2,3)8-10(13(17)18)9-15-11-4-6-12(7-5-11)16(19)20/h4-7,10,15H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 4,4-dimethyl-2-[(4-nitroanilino)methyl]pentanoic acid?
4,4-dimethyl-2-[(4-nitroanilino)methyl]pentanoic acid has a molecular weight of 280.32 g/mol, XLogP of 3.14, 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-[(4-nitroanilino)methyl]pentanoic acid is sourced from PubChem (CID 107475160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).