2-(aminomethyl)-4,4-dimethyl-N-[(4-nitrophenyl)methyl]pentanamide

C15H23N3O3 — CID 107471435

IUPAC2-(aminomethyl)-4,4-dimethyl-N-[(4-nitrophenyl)methyl]pentanamide
SMILESCC(C)(C)CC(CN)C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H23N3O3/c1-15(2,3)8-12(9-16)14(19)17-10-11-4-6-13(7-5-11)18(20)21/h4-7,12H,8-10,16H2,1-3H3,(H,17,19)
InChIKeyICYOZVRCFGVJNC-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.22
Rot. Bonds6

About 2-(aminomethyl)-4,4-dimethyl-N-[(4-nitrophenyl)methyl]pentanamide

2-(aminomethyl)-4,4-dimethyl-N-[(4-nitrophenyl)methyl]pentanamide (PubChem CID 107471435) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-(aminomethyl)-4,4-dimethyl-N-[(4-nitrophenyl)methyl]pentanamide.

Molecular Properties

Compound Name2-(aminomethyl)-4,4-dimethyl-N-[(4-nitrophenyl)methyl]pentanamide
PubChem CID107471435
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-(aminomethyl)-4,4-dimethyl-N-[(4-nitrophenyl)methyl]pentanamide
SMILESCC(C)(C)CC(CN)C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H23N3O3/c1-15(2,3)8-12(9-16)14(19)17-10-11-4-6-13(7-5-11)18(20)21/h4-7,12H,8-10,16H2,1-3H3,(H,17,19)
InChIKeyICYOZVRCFGVJNC-UHFFFAOYSA-N
XLogP2.22
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.22
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

2-(aminomethyl)-N-[(4-ethylphenyl)methyl]-4,4-dimethylpentanamide
CID 107472909
2-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)-4,4-dimethylpentanamide
CID 107744880
2-(aminomethyl)-4,4-dimethyl-N-(1H-pyrrol-3-ylmethyl)pentanamide
CID 114181967
2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride
CID 119708450
3-(aminomethyl)-N-[(4-nitrophenyl)methyl]pentanamide
CID 81075966
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483
2-(aminomethyl)-N-[(3-nitrophenyl)methyl]pentanamide
CID 65227942
tert-butyl N-methyl-N-[(2S)-1-[(4-nitrophenyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 165340610
2-(tert-butylamino)-N-[(4-nitrophenyl)methyl]acetamide
CID 49489257
(2R)-2-acetamido-3-hydroxy-N-[(4-nitrophenyl)methyl]propanamide
CID 11822044
2-hydroxy-N-[(4-nitrophenyl)methyl]-2-phenylacetamide
CID 110900157
2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide
CID 112605091

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4,4-dimethyl-N-[(4-nitrophenyl)methyl]pentanamide?
The IUPAC name of 2-(aminomethyl)-4,4-dimethyl-N-[(4-nitrophenyl)methyl]pentanamide (CID 107471435) is 2-(aminomethyl)-4,4-dimethyl-N-[(4-nitrophenyl)methyl]pentanamide.
What is the SMILES notation for 2-(aminomethyl)-4,4-dimethyl-N-[(4-nitrophenyl)methyl]pentanamide?
The canonical SMILES for 2-(aminomethyl)-4,4-dimethyl-N-[(4-nitrophenyl)methyl]pentanamide is CC(C)(C)CC(CN)C(=O)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(aminomethyl)-4,4-dimethyl-N-[(4-nitrophenyl)methyl]pentanamide?
The InChIKey is ICYOZVRCFGVJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-15(2,3)8-12(9-16)14(19)17-10-11-4-6-13(7-5-11)18(20)21/h4-7,12H,8-10,16H2,1-3H3,(H,17,19).
What are the key properties of 2-(aminomethyl)-4,4-dimethyl-N-[(4-nitrophenyl)methyl]pentanamide?
2-(aminomethyl)-4,4-dimethyl-N-[(4-nitrophenyl)methyl]pentanamide has a molecular weight of 293.37 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4,4-dimethyl-N-[(4-nitrophenyl)methyl]pentanamide is sourced from PubChem (CID 107471435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).