2-(3-butoxypropylamino)-1-(4-nitrophenyl)ethanone

C15H22N2O4 — CID 82101568

IUPAC2-(3-butoxypropylamino)-1-(4-nitrophenyl)ethanone
SMILESCCCCOCCCNCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H22N2O4/c1-2-3-10-21-11-4-9-16-12-15(18)13-5-7-14(8-6-13)17(19)20/h5-8,16H,2-4,9-12H2,1H3
InChIKeyGDURNSSMCSLSGG-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.57
Rot. Bonds11

About 2-(3-butoxypropylamino)-1-(4-nitrophenyl)ethanone

2-(3-butoxypropylamino)-1-(4-nitrophenyl)ethanone (PubChem CID 82101568) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-(3-butoxypropylamino)-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(3-butoxypropylamino)-1-(4-nitrophenyl)ethanone
PubChem CID82101568
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-(3-butoxypropylamino)-1-(4-nitrophenyl)ethanone
SMILESCCCCOCCCNCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H22N2O4/c1-2-3-10-21-11-4-9-16-12-15(18)13-5-7-14(8-6-13)17(19)20/h5-8,16H,2-4,9-12H2,1H3
InChIKeyGDURNSSMCSLSGG-UHFFFAOYSA-N
XLogP2.57
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
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

2-butoxyethyl 4-nitrobenzoate
CID 3018330
1-(3,4-dihydroxyphenyl)-2-(3-octoxypropylamino)ethanone
CID 3026301
1-(4-chlorophenyl)-2-(3-ethoxypropylamino)ethanone
CID 82101457
4-amino-N-(3-butoxypropyl)-3-nitrobenzamide
CID 27682777
2-[3-(2-methoxyethoxy)propoxy]-1-(4-nitrophenyl)ethanone
CID 103403751
2-amino-N-(3-butoxypropyl)-5-nitrobenzamide
CID 115597224
1-(4-nitrophenyl)octane-1,3-dione
CID 43321168
4-nitrophenol;1-nonoxynonane
CID 69294501
N-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide
CID 114171314
1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111240543
methyl 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146
2-(hexylamino)-1-(4-methylphenyl)ethanone
CID 82101213

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxypropylamino)-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(3-butoxypropylamino)-1-(4-nitrophenyl)ethanone (CID 82101568) is 2-(3-butoxypropylamino)-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(3-butoxypropylamino)-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(3-butoxypropylamino)-1-(4-nitrophenyl)ethanone is CCCCOCCCNCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(3-butoxypropylamino)-1-(4-nitrophenyl)ethanone?
The InChIKey is GDURNSSMCSLSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-2-3-10-21-11-4-9-16-12-15(18)13-5-7-14(8-6-13)17(19)20/h5-8,16H,2-4,9-12H2,1H3.
What are the key properties of 2-(3-butoxypropylamino)-1-(4-nitrophenyl)ethanone?
2-(3-butoxypropylamino)-1-(4-nitrophenyl)ethanone has a molecular weight of 294.35 g/mol, XLogP of 2.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxypropylamino)-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 82101568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).