N-(2-bromoethyl)-N-butyl-2-methoxy-4-nitrobenzamide

C14H19BrN2O4 — CID 104784742

IUPACN-(2-bromoethyl)-N-butyl-2-methoxy-4-nitrobenzamide
SMILESCCCCN(CCBr)C(=O)c1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H19BrN2O4/c1-3-4-8-16(9-7-15)14(18)12-6-5-11(17(19)20)10-13(12)21-2/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyRQELVDBFVBBQCO-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.24
Rot. Bonds8

About N-(2-bromoethyl)-N-butyl-2-methoxy-4-nitrobenzamide

N-(2-bromoethyl)-N-butyl-2-methoxy-4-nitrobenzamide (PubChem CID 104784742) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-2-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-2-methoxy-4-nitrobenzamide
PubChem CID104784742
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC NameN-(2-bromoethyl)-N-butyl-2-methoxy-4-nitrobenzamide
SMILESCCCCN(CCBr)C(=O)c1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H19BrN2O4/c1-3-4-8-16(9-7-15)14(18)12-6-5-11(17(19)20)10-13(12)21-2/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyRQELVDBFVBBQCO-UHFFFAOYSA-N
XLogP3.24
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

N-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783869
N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide
CID 104783551
2-amino-N-butyl-N-ethyl-5-nitrobenzamide
CID 62072954
N-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide
CID 80660162
N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
N-(2-cyanoethyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783369
N-(2-bromopropyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 113452723
2-methoxy-4-nitrobenzoic acid;undecanoic acid
CID 174440051
2,4-dimethoxy-N,N-dioctylbenzamide
CID 139819875
2-methoxy-4-nitrobenzoate
CID 6995516
N-(2-bromoethyl)-N-butyl-2-ethoxybenzamide
CID 80659573

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-butyl-2-methoxy-4-nitrobenzamide?
The IUPAC name of N-(2-bromoethyl)-N-butyl-2-methoxy-4-nitrobenzamide (CID 104784742) is N-(2-bromoethyl)-N-butyl-2-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-2-methoxy-4-nitrobenzamide?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-2-methoxy-4-nitrobenzamide is CCCCN(CCBr)C(=O)c1ccc([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-2-methoxy-4-nitrobenzamide?
The InChIKey is RQELVDBFVBBQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-3-4-8-16(9-7-15)14(18)12-6-5-11(17(19)20)10-13(12)21-2/h5-6,10H,3-4,7-9H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-2-methoxy-4-nitrobenzamide?
N-(2-bromoethyl)-N-butyl-2-methoxy-4-nitrobenzamide has a molecular weight of 359.22 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-butyl-2-methoxy-4-nitrobenzamide is sourced from PubChem (CID 104784742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).