4-(5-chloro-2-methyl-4-nitroanilino)butanamide

C11H14ClN3O3 — CID 115555717

IUPAC4-(5-chloro-2-methyl-4-nitroanilino)butanamide
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCCCC(N)=O
InChIInChI=1S/C11H14ClN3O3/c1-7-5-10(15(17)18)8(12)6-9(7)14-4-2-3-11(13)16/h5-6,14H,2-4H2,1H3,(H2,13,16)
InChIKeyAAQMNQCHKRXAJN-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.23
Rot. Bonds6

About 4-(5-chloro-2-methyl-4-nitroanilino)butanamide

4-(5-chloro-2-methyl-4-nitroanilino)butanamide (PubChem CID 115555717) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is 4-(5-chloro-2-methyl-4-nitroanilino)butanamide.

Molecular Properties

Compound Name4-(5-chloro-2-methyl-4-nitroanilino)butanamide
PubChem CID115555717
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name4-(5-chloro-2-methyl-4-nitroanilino)butanamide
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCCCC(N)=O
InChIInChI=1S/C11H14ClN3O3/c1-7-5-10(15(17)18)8(12)6-9(7)14-4-2-3-11(13)16/h5-6,14H,2-4H2,1H3,(H2,13,16)
InChIKeyAAQMNQCHKRXAJN-UHFFFAOYSA-N
XLogP2.23
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.23
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

N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide
CID 115555993
N-(2-butoxyethyl)-5-chloro-2-methyl-4-nitroaniline
CID 115555759
1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol
CID 104594409
5-chloro-2-methyl-4-nitro-N-(2-phenylethyl)aniline
CID 115555657
7-amino-N-(5-chloro-2-methyl-4-nitrophenyl)heptanamide
CID 104668158
2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid
CID 115555372
N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide
CID 17102172
3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide
CID 106278223
4-(4,5-dimethoxy-2-nitroanilino)butanamide
CID 83008392
5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106145084
4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid
CID 115555401

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methyl-4-nitroanilino)butanamide?
The IUPAC name of 4-(5-chloro-2-methyl-4-nitroanilino)butanamide (CID 115555717) is 4-(5-chloro-2-methyl-4-nitroanilino)butanamide.
What is the SMILES notation for 4-(5-chloro-2-methyl-4-nitroanilino)butanamide?
The canonical SMILES for 4-(5-chloro-2-methyl-4-nitroanilino)butanamide is Cc1cc([N+](=O)[O-])c(Cl)cc1NCCCC(N)=O.
What is the InChIKey of 4-(5-chloro-2-methyl-4-nitroanilino)butanamide?
The InChIKey is AAQMNQCHKRXAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-7-5-10(15(17)18)8(12)6-9(7)14-4-2-3-11(13)16/h5-6,14H,2-4H2,1H3,(H2,13,16).
What are the key properties of 4-(5-chloro-2-methyl-4-nitroanilino)butanamide?
4-(5-chloro-2-methyl-4-nitroanilino)butanamide has a molecular weight of 271.70 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methyl-4-nitroanilino)butanamide is sourced from PubChem (CID 115555717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).