5-[(4-bromo-2-nitrophenyl)methyl-methylamino]pentyl acetate

C15H21BrN2O4 — CID 141201969

IUPAC5-[(4-bromo-2-nitrophenyl)methyl-methylamino]pentyl acetate
SMILESCC(=O)OCCCCCN(C)Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21BrN2O4/c1-12(19)22-9-5-3-4-8-17(2)11-13-6-7-14(16)10-15(13)18(20)21/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyARERTAQVNSIFPV-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.52
Rot. Bonds9

About 5-[(4-bromo-2-nitrophenyl)methyl-methylamino]pentyl acetate

5-[(4-bromo-2-nitrophenyl)methyl-methylamino]pentyl acetate (PubChem CID 141201969) has the molecular formula C15H21BrN2O4 and a molecular weight of 373.25 g/mol. Its IUPAC name is 5-[(4-bromo-2-nitrophenyl)methyl-methylamino]pentyl acetate.

Molecular Properties

Compound Name5-[(4-bromo-2-nitrophenyl)methyl-methylamino]pentyl acetate
PubChem CID141201969
Molecular FormulaC15H21BrN2O4
Molecular Weight373.25 g/mol
Exact Mass372.07
IUPAC Name5-[(4-bromo-2-nitrophenyl)methyl-methylamino]pentyl acetate
SMILESCC(=O)OCCCCCN(C)Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21BrN2O4/c1-12(19)22-9-5-3-4-8-17(2)11-13-6-7-14(16)10-15(13)18(20)21/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyARERTAQVNSIFPV-UHFFFAOYSA-N
XLogP3.52
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-[(4-bromo-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl acetate
CID 141255641
methyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate
CID 114382467
5-[(2-bromophenyl)methyl-methylamino]pentyl acetate
CID 118630602
3-[[(4-bromo-2-nitrophenyl)methyl-methylamino]methyl]cyclobutan-1-ol
CID 114382518
3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
CID 114381956
2-(4-bromo-2-nitrophenyl)acetohydrazide
CID 57010527
3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986908
3-[(4-bromo-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid
CID 114382042
1-[(4-bromo-2-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 114382521
N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 114381520
3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile
CID 114381576
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-nitrophenyl)methyl-methylamino]pentyl acetate?
The IUPAC name of 5-[(4-bromo-2-nitrophenyl)methyl-methylamino]pentyl acetate (CID 141201969) is 5-[(4-bromo-2-nitrophenyl)methyl-methylamino]pentyl acetate.
What is the SMILES notation for 5-[(4-bromo-2-nitrophenyl)methyl-methylamino]pentyl acetate?
The canonical SMILES for 5-[(4-bromo-2-nitrophenyl)methyl-methylamino]pentyl acetate is CC(=O)OCCCCCN(C)Cc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 5-[(4-bromo-2-nitrophenyl)methyl-methylamino]pentyl acetate?
The InChIKey is ARERTAQVNSIFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O4/c1-12(19)22-9-5-3-4-8-17(2)11-13-6-7-14(16)10-15(13)18(20)21/h6-7,10H,3-5,8-9,11H2,1-2H3.
What are the key properties of 5-[(4-bromo-2-nitrophenyl)methyl-methylamino]pentyl acetate?
5-[(4-bromo-2-nitrophenyl)methyl-methylamino]pentyl acetate has a molecular weight of 373.25 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-nitrophenyl)methyl-methylamino]pentyl acetate is sourced from PubChem (CID 141201969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).