1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone

C15H20N2O3 — CID 43541256

IUPAC1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone
SMILESCCN(c1ccc(C(C)=O)cc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C15H20N2O3/c1-3-16(13-6-4-5-7-13)14-9-8-12(11(2)18)10-15(14)17(19)20/h8-10,13H,3-7H2,1-2H3
InChIKeyBGTRJVDTMLRGAF-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.57
Rot. Bonds5

About 1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone

1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone (PubChem CID 43541256) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone
PubChem CID43541256
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone
SMILESCCN(c1ccc(C(C)=O)cc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C15H20N2O3/c1-3-16(13-6-4-5-7-13)14-9-8-12(11(2)18)10-15(14)17(19)20/h8-10,13H,3-7H2,1-2H3
InChIKeyBGTRJVDTMLRGAF-UHFFFAOYSA-N
XLogP3.57
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
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-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone
CID 102846752
1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone
CID 43614140
N-cyclohexyl-N-ethyl-2,4-dinitroaniline
CID 9282678
3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid
CID 82769713
1-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-nitrophenyl]ethanone
CID 55393971
(E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid
CID 43264403
1-[4-[(1-ethylpiperidin-4-yl)-methylamino]-3-nitrophenyl]ethanone
CID 133274063
4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide
CID 63299887
1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 43506131
N-cyclohexyl-N-ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140744594
4-[ethyl(pyrrolidin-3-yl)amino]-N-methyl-3-nitrobenzamide
CID 82992888
1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43247588

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone (CID 43541256) is 1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone is CCN(c1ccc(C(C)=O)cc1[N+](=O)[O-])C1CCCC1.
What is the InChIKey of 1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone?
The InChIKey is BGTRJVDTMLRGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-16(13-6-4-5-7-13)14-9-8-12(11(2)18)10-15(14)17(19)20/h8-10,13H,3-7H2,1-2H3.
What are the key properties of 1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone?
1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone has a molecular weight of 276.34 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 43541256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).