3-(aminomethyl)-N-[(4-nitrophenyl)methyl]pentanamide

C13H19N3O3 — CID 81075966

IUPAC3-(aminomethyl)-N-[(4-nitrophenyl)methyl]pentanamide
SMILESCCC(CN)CC(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O3/c1-2-10(8-14)7-13(17)15-9-11-3-5-12(6-4-11)16(18)19/h3-6,10H,2,7-9,14H2,1H3,(H,15,17)
InChIKeyHZAHYNXDJUXLFD-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.59
Rot. Bonds7

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

3-(aminomethyl)-N-[(4-nitrophenyl)methyl]pentanamide (PubChem CID 81075966) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[(4-nitrophenyl)methyl]pentanamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[(4-nitrophenyl)methyl]pentanamide
PubChem CID81075966
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-(aminomethyl)-N-[(4-nitrophenyl)methyl]pentanamide
SMILESCCC(CN)CC(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O3/c1-2-10(8-14)7-13(17)15-9-11-3-5-12(6-4-11)16(18)19/h3-6,10H,2,7-9,14H2,1H3,(H,15,17)
InChIKeyHZAHYNXDJUXLFD-UHFFFAOYSA-N
XLogP1.59
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.59
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-[2-(4-nitrophenyl)ethyl]pentanamide
CID 81087222
3-(aminomethyl)-N-[(6-methoxy-3-pyridinyl)methyl]pentanamide
CID 81087037
2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide
CID 112605091
2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride
CID 119708450
2-(aminomethyl)-4,4-dimethyl-N-[(4-nitrophenyl)methyl]pentanamide
CID 107471435
2-(tert-butylamino)-N-[(4-nitrophenyl)methyl]acetamide
CID 49489257
methyl 3-amino-2-[(4-nitrophenyl)methylamino]propanoate
CID 114242268
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483
3-(aminomethyl)-N-[(2-chlorophenyl)methyl]pentanamide
CID 81070620
N-[(2R)-2-ethylhexyl]-2-(4-nitrophenyl)acetamide
CID 40579389
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
3-[(4-nitrophenyl)methyl]pentylcarbamic acid
CID 19895354

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[(4-nitrophenyl)methyl]pentanamide?
The IUPAC name of 3-(aminomethyl)-N-[(4-nitrophenyl)methyl]pentanamide (CID 81075966) is 3-(aminomethyl)-N-[(4-nitrophenyl)methyl]pentanamide.
What is the SMILES notation for 3-(aminomethyl)-N-[(4-nitrophenyl)methyl]pentanamide?
The canonical SMILES for 3-(aminomethyl)-N-[(4-nitrophenyl)methyl]pentanamide is CCC(CN)CC(=O)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(aminomethyl)-N-[(4-nitrophenyl)methyl]pentanamide?
The InChIKey is HZAHYNXDJUXLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-2-10(8-14)7-13(17)15-9-11-3-5-12(6-4-11)16(18)19/h3-6,10H,2,7-9,14H2,1H3,(H,15,17).
What are the key properties of 3-(aminomethyl)-N-[(4-nitrophenyl)methyl]pentanamide?
3-(aminomethyl)-N-[(4-nitrophenyl)methyl]pentanamide has a molecular weight of 265.31 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[(4-nitrophenyl)methyl]pentanamide is sourced from PubChem (CID 81075966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).