4-(N,3-dimethyl-4-nitroanilino)butanoic acid

C12H16N2O4 — CID 43436076

IUPAC4-(N,3-dimethyl-4-nitroanilino)butanoic acid
SMILESCc1cc(N(C)CCCC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-9-8-10(5-6-11(9)14(17)18)13(2)7-3-4-12(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyIOJRJYVPTXHPGP-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.20
Rot. Bonds6

About 4-(N,3-dimethyl-4-nitroanilino)butanoic acid

4-(N,3-dimethyl-4-nitroanilino)butanoic acid (PubChem CID 43436076) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(N,3-dimethyl-4-nitroanilino)butanoic acid.

Molecular Properties

Compound Name4-(N,3-dimethyl-4-nitroanilino)butanoic acid
PubChem CID43436076
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-(N,3-dimethyl-4-nitroanilino)butanoic acid
SMILESCc1cc(N(C)CCCC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-9-8-10(5-6-11(9)14(17)18)13(2)7-3-4-12(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyIOJRJYVPTXHPGP-UHFFFAOYSA-N
XLogP2.20
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid
CID 63671742
4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid
CID 65341481
4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid
CID 62375711
3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid
CID 113324125
2-(3-methyl-4-nitro-N-propylanilino)acetic acid
CID 61009102
4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid
CID 43329711
N,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]-4-nitroaniline
CID 52764758
3-(3-methyl-4-nitrophenyl)propanoic acid
CID 19974538
2-(N,3-dimethyl-4-nitroanilino)-1-piperazin-1-ylethanone
CID 61018161
1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104613534
4-(4-chloro-N-methylanilino)butanoic acid
CID 19918557
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722

Frequently Asked Questions

What is the IUPAC name of 4-(N,3-dimethyl-4-nitroanilino)butanoic acid?
The IUPAC name of 4-(N,3-dimethyl-4-nitroanilino)butanoic acid (CID 43436076) is 4-(N,3-dimethyl-4-nitroanilino)butanoic acid.
What is the SMILES notation for 4-(N,3-dimethyl-4-nitroanilino)butanoic acid?
The canonical SMILES for 4-(N,3-dimethyl-4-nitroanilino)butanoic acid is Cc1cc(N(C)CCCC(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(N,3-dimethyl-4-nitroanilino)butanoic acid?
The InChIKey is IOJRJYVPTXHPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-9-8-10(5-6-11(9)14(17)18)13(2)7-3-4-12(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 4-(N,3-dimethyl-4-nitroanilino)butanoic acid?
4-(N,3-dimethyl-4-nitroanilino)butanoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N,3-dimethyl-4-nitroanilino)butanoic acid is sourced from PubChem (CID 43436076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).