3-(aminomethyl)-N-[2-(4-nitrophenyl)ethyl]pentanamide

C14H21N3O3 — CID 81087222

IUPAC3-(aminomethyl)-N-[2-(4-nitrophenyl)ethyl]pentanamide
SMILESCCC(CN)CC(=O)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N3O3/c1-2-11(10-15)9-14(18)16-8-7-12-3-5-13(6-4-12)17(19)20/h3-6,11H,2,7-10,15H2,1H3,(H,16,18)
InChIKeyJUQCOQXOQWNVBD-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.63
Rot. Bonds8

About 3-(aminomethyl)-N-[2-(4-nitrophenyl)ethyl]pentanamide

3-(aminomethyl)-N-[2-(4-nitrophenyl)ethyl]pentanamide (PubChem CID 81087222) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[2-(4-nitrophenyl)ethyl]pentanamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[2-(4-nitrophenyl)ethyl]pentanamide
PubChem CID81087222
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-(aminomethyl)-N-[2-(4-nitrophenyl)ethyl]pentanamide
SMILESCCC(CN)CC(=O)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N3O3/c1-2-11(10-15)9-14(18)16-8-7-12-3-5-13(6-4-12)17(19)20/h3-6,11H,2,7-10,15H2,1H3,(H,16,18)
InChIKeyJUQCOQXOQWNVBD-UHFFFAOYSA-N
XLogP1.63
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(aminomethyl)-N-[(4-nitrophenyl)methyl]pentanamide
CID 81075966
4-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid
CID 81087496
2-amino-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61218715
3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
CID 62965783
2-chloro-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 22505904
N-[2-(4-nitrophenyl)ethyl]pentanamide
CID 110294427
2-(methylamino)-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61219292
2-methoxy-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 47367990
2-ethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61220229
N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
CID 23279451
3-(4-methoxyphenyl)-N-[2-(4-nitrophenyl)ethyl]butanamide
CID 110311190
2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid
CID 114898168

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[2-(4-nitrophenyl)ethyl]pentanamide?
The IUPAC name of 3-(aminomethyl)-N-[2-(4-nitrophenyl)ethyl]pentanamide (CID 81087222) is 3-(aminomethyl)-N-[2-(4-nitrophenyl)ethyl]pentanamide.
What is the SMILES notation for 3-(aminomethyl)-N-[2-(4-nitrophenyl)ethyl]pentanamide?
The canonical SMILES for 3-(aminomethyl)-N-[2-(4-nitrophenyl)ethyl]pentanamide is CCC(CN)CC(=O)NCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(aminomethyl)-N-[2-(4-nitrophenyl)ethyl]pentanamide?
The InChIKey is JUQCOQXOQWNVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-2-11(10-15)9-14(18)16-8-7-12-3-5-13(6-4-12)17(19)20/h3-6,11H,2,7-10,15H2,1H3,(H,16,18).
What are the key properties of 3-(aminomethyl)-N-[2-(4-nitrophenyl)ethyl]pentanamide?
3-(aminomethyl)-N-[2-(4-nitrophenyl)ethyl]pentanamide has a molecular weight of 279.34 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[2-(4-nitrophenyl)ethyl]pentanamide is sourced from PubChem (CID 81087222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).