3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide

C15H23N3O3 — CID 120500594

IUPAC3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide
SMILESCC(N)C(C)C(=O)NCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H23N3O3/c1-11(12(2)16)15(19)17-10-4-3-5-13-6-8-14(9-7-13)18(20)21/h6-9,11-12H,3-5,10,16H2,1-2H3,(H,17,19)
InChIKeyWGJFORXGDXFFRO-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.02
Rot. Bonds8

About 3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide

3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide (PubChem CID 120500594) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide.

Molecular Properties

Compound Name3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide
PubChem CID120500594
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide
SMILESCC(N)C(C)C(=O)NCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H23N3O3/c1-11(12(2)16)15(19)17-10-4-3-5-13-6-8-14(9-7-13)18(20)21/h6-9,11-12H,3-5,10,16H2,1-2H3,(H,17,19)
InChIKeyWGJFORXGDXFFRO-UHFFFAOYSA-N
XLogP2.02
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.02
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-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168
1-amino-N-[4-(4-nitrophenyl)butyl]cyclopropane-1-carboxamide
CID 119778284
3-amino-N-[4-(4-nitrophenyl)butyl]propanamide
CID 119320506
2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid
CID 114898168
3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride
CID 119320505
2-(4-aminophenyl)-N-[4-(4-nitrophenyl)butyl]acetamide;hydrochloride
CID 119778289
2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride
CID 120987128
2-amino-N-[2-(4-nitrophenyl)ethyl]-2-phenylacetamide
CID 174361178
4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
CID 64888177
4-(aminomethyl)-N-[4-(4-nitrophenyl)butyl]benzamide;hydrochloride
CID 119320517
3-methyl-5-(4-nitrophenyl)pentan-2-amine
CID 60995952
2,2-dimethyl-4-[4-(4-nitrophenyl)butylamino]-4-oxobutanoic acid
CID 119137649

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide?
The IUPAC name of 3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide (CID 120500594) is 3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide.
What is the SMILES notation for 3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide?
The canonical SMILES for 3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide is CC(N)C(C)C(=O)NCCCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide?
The InChIKey is WGJFORXGDXFFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11(12(2)16)15(19)17-10-4-3-5-13-6-8-14(9-7-13)18(20)21/h6-9,11-12H,3-5,10,16H2,1-2H3,(H,17,19).
What are the key properties of 3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide?
3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide has a molecular weight of 293.37 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide is sourced from PubChem (CID 120500594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).