4-[(4-nitrophenyl)methylamino]butanamide

C11H15N3O3 — CID 60865200

IUPAC4-[(4-nitrophenyl)methylamino]butanamide
SMILESNC(=O)CCCNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O3/c12-11(15)2-1-7-13-8-9-3-5-10(6-4-9)14(16)17/h3-6,13H,1-2,7-8H2,(H2,12,15)
InChIKeyKMTKPGHIEQKLOJ-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.95
Rot. Bonds7

About 4-[(4-nitrophenyl)methylamino]butanamide

4-[(4-nitrophenyl)methylamino]butanamide (PubChem CID 60865200) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methylamino]butanamide.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methylamino]butanamide
PubChem CID60865200
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name4-[(4-nitrophenyl)methylamino]butanamide
SMILESNC(=O)CCCNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O3/c12-11(15)2-1-7-13-8-9-3-5-10(6-4-9)14(16)17/h3-6,13H,1-2,7-8H2,(H2,12,15)
InChIKeyKMTKPGHIEQKLOJ-UHFFFAOYSA-N
XLogP0.95
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.95
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'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
4-[(4-bromophenyl)methylamino]butanamide
CID 60865006
4-[(4-chlorophenyl)methylamino]butanamide
CID 60865007
4-[2-(4-nitrophenyl)ethylamino]butanoic acid
CID 43520095
N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 115605393
2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol
CID 103859631
4-[(5-nitrothiophen-3-yl)methylamino]butanamide
CID 60863590
N,N-diethyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 60926865
5-[(4-hydroxyphenyl)methylamino]pentanamide
CID 106233275
5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide
CID 106233326
3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649131
5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine
CID 104923073

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methylamino]butanamide?
The IUPAC name of 4-[(4-nitrophenyl)methylamino]butanamide (CID 60865200) is 4-[(4-nitrophenyl)methylamino]butanamide.
What is the SMILES notation for 4-[(4-nitrophenyl)methylamino]butanamide?
The canonical SMILES for 4-[(4-nitrophenyl)methylamino]butanamide is NC(=O)CCCNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[(4-nitrophenyl)methylamino]butanamide?
The InChIKey is KMTKPGHIEQKLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c12-11(15)2-1-7-13-8-9-3-5-10(6-4-9)14(16)17/h3-6,13H,1-2,7-8H2,(H2,12,15).
What are the key properties of 4-[(4-nitrophenyl)methylamino]butanamide?
4-[(4-nitrophenyl)methylamino]butanamide has a molecular weight of 237.26 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methylamino]butanamide is sourced from PubChem (CID 60865200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).