5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide

C14H19BrN2O3 — CID 107910414

IUPAC5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCCCBr
InChIInChI=1S/C14H19BrN2O3/c1-11(16(2)14(18)8-3-4-9-15)12-6-5-7-13(10-12)17(19)20/h5-7,10-11H,3-4,8-9H2,1-2H3
InChIKeyDVZZHEMYORFKBC-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.68
Rot. Bonds7

About 5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide

5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide (PubChem CID 107910414) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide.

Molecular Properties

Compound Name5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
PubChem CID107910414
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCCCBr
InChIInChI=1S/C14H19BrN2O3/c1-11(16(2)14(18)8-3-4-9-15)12-6-5-7-13(10-12)17(19)20/h5-7,10-11H,3-4,8-9H2,1-2H3
InChIKeyDVZZHEMYORFKBC-UHFFFAOYSA-N
XLogP3.68
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 46565406
3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55997750
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide
CID 46457472
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 94643599
(3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 9076650
2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 46449764
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 46566201
methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate
CID 8561073
3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide
CID 33111074
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide?
The IUPAC name of 5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide (CID 107910414) is 5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide.
What is the SMILES notation for 5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide?
The canonical SMILES for 5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide is CC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCCCBr.
What is the InChIKey of 5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide?
The InChIKey is DVZZHEMYORFKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-11(16(2)14(18)8-3-4-9-15)12-6-5-7-13(10-12)17(19)20/h5-7,10-11H,3-4,8-9H2,1-2H3.
What are the key properties of 5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide?
5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide has a molecular weight of 343.22 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide is sourced from PubChem (CID 107910414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).