1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone

C14H18N2O3 — CID 133338387

IUPAC1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone
SMILESCCC1(CNc2ccc(C(C)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N2O3/c1-3-14(6-7-14)9-15-12-5-4-11(10(2)17)8-13(12)16(18)19/h4-5,8,15H,3,6-7,9H2,1-2H3
InChIKeyIOZWXCIBURWQLX-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.40
Rot. Bonds6

About 1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone

1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone (PubChem CID 133338387) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone
PubChem CID133338387
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone
SMILESCCC1(CNc2ccc(C(C)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N2O3/c1-3-14(6-7-14)9-15-12-5-4-11(10(2)17)8-13(12)16(18)19/h4-5,8,15H,3,6-7,9H2,1-2H3
InChIKeyIOZWXCIBURWQLX-UHFFFAOYSA-N
XLogP3.40
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.40
H-Bond Donors ≤ 51
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

[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133338332
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
1-[4-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]-3-nitrophenyl]ethanone
CID 9183819
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
4-[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]-N-methyl-3-nitrobenzamide
CID 133491719
3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507737
N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline
CID 103736861
4-(ethylamino)-N-(1-ethylcyclobutyl)-3-nitrobenzamide
CID 115673070
4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410818
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912
N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline
CID 113251725

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone (CID 133338387) is 1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone is CCC1(CNc2ccc(C(C)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone?
The InChIKey is IOZWXCIBURWQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-14(6-7-14)9-15-12-5-4-11(10(2)17)8-13(12)16(18)19/h4-5,8,15H,3,6-7,9H2,1-2H3.
What are the key properties of 1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone?
1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone has a molecular weight of 262.31 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 133338387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).