2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride

C13H20ClN3O3 — CID 119708450

IUPAC2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride
SMILESCCC(C)C(N)C(=O)NCc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C13H19N3O3.ClH/c1-3-9(2)12(14)13(17)15-8-10-4-6-11(7-5-10)16(18)19;/h4-7,9,12H,3,8,14H2,1-2H3,(H,15,17);1H
InChIKeyUXWXQKLRGACTJK-UHFFFAOYSA-N
MW301.77 g/mol
LogP2.01
Rot. Bonds6

About 2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride

2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride (PubChem CID 119708450) has the molecular formula C13H20ClN3O3 and a molecular weight of 301.77 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride
PubChem CID119708450
Molecular FormulaC13H20ClN3O3
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC Name2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride
SMILESCCC(C)C(N)C(=O)NCc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C13H19N3O3.ClH/c1-3-9(2)12(14)13(17)15-8-10-4-6-11(7-5-10)16(18)19;/h4-7,9,12H,3,8,14H2,1-2H3,(H,15,17);1H
InChIKeyUXWXQKLRGACTJK-UHFFFAOYSA-N
XLogP2.01
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 52.01
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-amino-N-[(4-chlorophenyl)methyl]-3-methylpentanamide;hydrochloride
CID 119669753
2-amino-3-methyl-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride
CID 119747912
2-amino-3-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pentanamide;hydrochloride
CID 119748877
2-amino-3-methyl-N-[(4-propoxyphenyl)methyl]pentanamide;hydrochloride
CID 119714373
2-amino-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 61258507
2-amino-N-[(3,4-dichlorophenyl)methyl]-3-methylpentanamide
CID 69170793
4-[[(2-amino-3-methylpentanoyl)amino]methyl]-N-(2-amino-2-oxoethyl)benzamide
CID 119713160
2-amino-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]pentanamide
CID 62073575
2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3-methylpentanamide;hydrochloride
CID 119750986
(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide
CID 894490
2-amino-N-[(6-methoxynaphthalen-2-yl)methyl]-3-methylpentanamide;hydrochloride
CID 119699304
(2S,3S)-2-amino-N-(2-hydroxy-4-nitrophenyl)-3-methylpentanamide
CID 107744120

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride?
The IUPAC name of 2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride (CID 119708450) is 2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride.
What is the SMILES notation for 2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride?
The canonical SMILES for 2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride is CCC(C)C(N)C(=O)NCc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of 2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride?
The InChIKey is UXWXQKLRGACTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3.ClH/c1-3-9(2)12(14)13(17)15-8-10-4-6-11(7-5-10)16(18)19;/h4-7,9,12H,3,8,14H2,1-2H3,(H,15,17);1H.
What are the key properties of 2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride?
2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride has a molecular weight of 301.77 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride is sourced from PubChem (CID 119708450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).