4-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]butanamide;hydrochloride

C13H20ClN3O3 — CID 119344150

IUPAC4-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]butanamide;hydrochloride
SMILESCc1ccc(C(C)NC(=O)CCCN)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H19N3O3.ClH/c1-9-5-6-11(8-12(9)16(18)19)10(2)15-13(17)4-3-7-14;/h5-6,8,10H,3-4,7,14H2,1-2H3,(H,15,17);1H
InChIKeyNAZPSPMNOYLVBJ-UHFFFAOYSA-N
MW301.77 g/mol
LogP2.24
Rot. Bonds6

About 4-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]butanamide;hydrochloride

4-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]butanamide;hydrochloride (PubChem CID 119344150) has the molecular formula C13H20ClN3O3 and a molecular weight of 301.77 g/mol. Its IUPAC name is 4-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]butanamide;hydrochloride
PubChem CID119344150
Molecular FormulaC13H20ClN3O3
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC Name4-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]butanamide;hydrochloride
SMILESCc1ccc(C(C)NC(=O)CCCN)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H19N3O3.ClH/c1-9-5-6-11(8-12(9)16(18)19)10(2)15-13(17)4-3-7-14;/h5-6,8,10H,3-4,7,14H2,1-2H3,(H,15,17);1H
InChIKeyNAZPSPMNOYLVBJ-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
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

1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea
CID 97006427
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 43200358
4-amino-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide
CID 81360738
3-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butanamide
CID 106344594
(2S)-2-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-methylsulfanylbutanamide
CID 119344138
3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606
4-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 81350119
2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate
CID 83209828
4-amino-N-[1-(3,4-diethoxyphenyl)ethyl]butanamide;hydrochloride
CID 119267799
3-amino-2-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenylpropanamide
CID 119819665
N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119940482
4-amino-N-[1-(4-phenylphenyl)ethyl]butanamide;hydrochloride
CID 119269129

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]butanamide;hydrochloride?
The IUPAC name of 4-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]butanamide;hydrochloride (CID 119344150) is 4-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]butanamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]butanamide;hydrochloride?
The canonical SMILES for 4-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]butanamide;hydrochloride is Cc1ccc(C(C)NC(=O)CCCN)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 4-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]butanamide;hydrochloride?
The InChIKey is NAZPSPMNOYLVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3.ClH/c1-9-5-6-11(8-12(9)16(18)19)10(2)15-13(17)4-3-7-14;/h5-6,8,10H,3-4,7,14H2,1-2H3,(H,15,17);1H.
What are the key properties of 4-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]butanamide;hydrochloride?
4-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]butanamide;hydrochloride has a molecular weight of 301.77 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]butanamide;hydrochloride is sourced from PubChem (CID 119344150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).