3-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butanamide

C14H21N3O3 — CID 106344594

IUPAC3-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butanamide
SMILESCc1ccc(C(C)NC(C(N)=O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-8(2)13(14(15)18)16-10(4)11-6-5-9(3)12(7-11)17(19)20/h5-8,10,13,16H,1-4H3,(H2,15,18)
InChIKeyDVOZSHMSAPGBHC-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.06
Rot. Bonds6

About 3-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butanamide

3-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butanamide (PubChem CID 106344594) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butanamide.

Molecular Properties

Compound Name3-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butanamide
PubChem CID106344594
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butanamide
SMILESCc1ccc(C(C)NC(C(N)=O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-8(2)13(14(15)18)16-10(4)11-6-5-9(3)12(7-11)17(19)20/h5-8,10,13,16H,1-4H3,(H2,15,18)
InChIKeyDVOZSHMSAPGBHC-UHFFFAOYSA-N
XLogP2.06
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.06
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

N-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine
CID 43200679
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 43200358
(2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol
CID 103922644
2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate
CID 83209828
4-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentan-1-ol
CID 61245821
3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid
CID 91648737
2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid
CID 65055608
1-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]ethanamine
CID 43533210
4-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]butanamide;hydrochloride
CID 119344150
1-methoxy-N-[1-(4-methyl-3-nitrophenyl)ethyl]propan-2-amine
CID 43200931
N-methoxy-1-(4-methyl-3-nitrophenyl)ethanamine
CID 82706496
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 94843364

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butanamide?
The IUPAC name of 3-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butanamide (CID 106344594) is 3-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butanamide.
What is the SMILES notation for 3-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butanamide?
The canonical SMILES for 3-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butanamide is Cc1ccc(C(C)NC(C(N)=O)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butanamide?
The InChIKey is DVOZSHMSAPGBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-8(2)13(14(15)18)16-10(4)11-6-5-9(3)12(7-11)17(19)20/h5-8,10,13,16H,1-4H3,(H2,15,18).
What are the key properties of 3-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butanamide?
3-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butanamide has a molecular weight of 279.34 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butanamide is sourced from PubChem (CID 106344594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).