N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide

C14H20FN3O3 — CID 62682179

IUPACN-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide
SMILESCCCN(CCN(C)C)C(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H20FN3O3/c1-4-7-17(9-8-16(2)3)14(19)11-5-6-13(18(20)21)12(15)10-11/h5-6,10H,4,7-9H2,1-3H3
InChIKeyAPPHLJKOMLZTEI-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.15
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide

N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide (PubChem CID 62682179) has the molecular formula C14H20FN3O3 and a molecular weight of 297.33 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide
PubChem CID62682179
Molecular FormulaC14H20FN3O3
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC NameN-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide
SMILESCCCN(CCN(C)C)C(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H20FN3O3/c1-4-7-17(9-8-16(2)3)14(19)11-5-6-13(18(20)21)12(15)10-11/h5-6,10H,4,7-9H2,1-3H3
InChIKeyAPPHLJKOMLZTEI-UHFFFAOYSA-N
XLogP2.15
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.15
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

N-(cyclopropylmethyl)-3-fluoro-4-nitro-N-propylbenzamide
CID 62680227
N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide
CID 62680732
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide
CID 62680393
N-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide
CID 79482385
3-[2-(dimethylamino)ethoxy]-N-ethyl-4-nitro-N-propylbenzamide
CID 153387403
N,N-dibutyl-4-fluoro-3-nitrobenzamide
CID 43244139
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide
CID 60656043
N-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide
CID 113252601
N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide
CID 63693985
3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide
CID 62681818
N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680558

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide (CID 62682179) is N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide is CCCN(CCN(C)C)C(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide?
The InChIKey is APPHLJKOMLZTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3/c1-4-7-17(9-8-16(2)3)14(19)11-5-6-13(18(20)21)12(15)10-11/h5-6,10H,4,7-9H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide?
N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide has a molecular weight of 297.33 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide is sourced from PubChem (CID 62682179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).