2-[(2-nitrophenyl)methylamino]-N-pentylpropanamide

C15H23N3O3 — CID 61068301

IUPAC2-[(2-nitrophenyl)methylamino]-N-pentylpropanamide
SMILESCCCCCNC(=O)C(C)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-3-4-7-10-16-15(19)12(2)17-11-13-8-5-6-9-14(13)18(20)21/h5-6,8-9,12,17H,3-4,7,10-11H2,1-2H3,(H,16,19)
InChIKeyREXHOPQKKFKKQV-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.38
Rot. Bonds9

About 2-[(2-nitrophenyl)methylamino]-N-pentylpropanamide

2-[(2-nitrophenyl)methylamino]-N-pentylpropanamide (PubChem CID 61068301) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)methylamino]-N-pentylpropanamide.

Molecular Properties

Compound Name2-[(2-nitrophenyl)methylamino]-N-pentylpropanamide
PubChem CID61068301
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-[(2-nitrophenyl)methylamino]-N-pentylpropanamide
SMILESCCCCCNC(=O)C(C)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-3-4-7-10-16-15(19)12(2)17-11-13-8-5-6-9-14(13)18(20)21/h5-6,8-9,12,17H,3-4,7,10-11H2,1-2H3,(H,16,19)
InChIKeyREXHOPQKKFKKQV-UHFFFAOYSA-N
XLogP2.38
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.38
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-hexyl-2-(2-nitrophenyl)acetamide
CID 3386287
2-[(2-chlorophenyl)methylamino]-N-pentylpropanamide
CID 43112541
N-carbamoyl-2-[(2-nitrophenyl)methylamino]propanamide
CID 61068799
N-[(2-nitrophenyl)methyl]nonan-1-amine
CID 60669264
N,N-diethyl-2-[(2-nitrophenyl)methylamino]propanamide
CID 43739340
N-[2-(2-nitrophenyl)ethyl]pentan-1-amine
CID 55145861
2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 61068957
N-[(2-nitrophenyl)methyl]pentan-3-amine
CID 28566580
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
2-[(2-fluoro-3-nitrophenyl)methylamino]-N-(2-methylpropyl)propanamide
CID 107349412
4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid
CID 3271868
methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate
CID 43230991

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)methylamino]-N-pentylpropanamide?
The IUPAC name of 2-[(2-nitrophenyl)methylamino]-N-pentylpropanamide (CID 61068301) is 2-[(2-nitrophenyl)methylamino]-N-pentylpropanamide.
What is the SMILES notation for 2-[(2-nitrophenyl)methylamino]-N-pentylpropanamide?
The canonical SMILES for 2-[(2-nitrophenyl)methylamino]-N-pentylpropanamide is CCCCCNC(=O)C(C)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-nitrophenyl)methylamino]-N-pentylpropanamide?
The InChIKey is REXHOPQKKFKKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-4-7-10-16-15(19)12(2)17-11-13-8-5-6-9-14(13)18(20)21/h5-6,8-9,12,17H,3-4,7,10-11H2,1-2H3,(H,16,19).
What are the key properties of 2-[(2-nitrophenyl)methylamino]-N-pentylpropanamide?
2-[(2-nitrophenyl)methylamino]-N-pentylpropanamide has a molecular weight of 293.37 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)methylamino]-N-pentylpropanamide is sourced from PubChem (CID 61068301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).