N-(2-bromoethyl)-3,5-dimethoxy-N-methylbenzamide

C12H16BrNO3 — CID 80659809

IUPACN-(2-bromoethyl)-3,5-dimethoxy-N-methylbenzamide
SMILESCOc1cc(OC)cc(C(=O)N(C)CCBr)c1
InChIInChI=1S/C12H16BrNO3/c1-14(5-4-13)12(15)9-6-10(16-2)8-11(7-9)17-3/h6-8H,4-5H2,1-3H3
InChIKeyFAYSHXZJNJDPGP-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.17
Rot. Bonds5

About N-(2-bromoethyl)-3,5-dimethoxy-N-methylbenzamide

N-(2-bromoethyl)-3,5-dimethoxy-N-methylbenzamide (PubChem CID 80659809) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is N-(2-bromoethyl)-3,5-dimethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3,5-dimethoxy-N-methylbenzamide
PubChem CID80659809
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC NameN-(2-bromoethyl)-3,5-dimethoxy-N-methylbenzamide
SMILESCOc1cc(OC)cc(C(=O)N(C)CCBr)c1
InChIInChI=1S/C12H16BrNO3/c1-14(5-4-13)12(15)9-6-10(16-2)8-11(7-9)17-3/h6-8H,4-5H2,1-3H3
InChIKeyFAYSHXZJNJDPGP-UHFFFAOYSA-N
XLogP2.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]-N-methylbenzamide
CID 110287948
N-(2-bromopropyl)-3,5-dimethoxy-N-methylbenzamide
CID 80665087
N-(3-bromopropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 80662779
3-amino-N-[3-(dimethylamino)propyl]-5-methoxy-N-methylbenzamide
CID 81092304
3-[2-(dimethylamino)ethyl-methylcarbamoyl]-5-methoxybenzoic acid;formic acid
CID 154905672
3,5-dimethoxy-N-methyl-N-propan-2-ylbenzamide
CID 86920278
N-[2-(3-chlorophenoxy)ethyl]-3,5-dimethoxy-N-methylbenzamide
CID 27446793
[2-(3,5-dimethoxyphenyl)-2-oxoethyl]-methylcarbamic acid
CID 90358271
3-chloro-N-(3-hydroxy-3-methylbutyl)-5-methoxy-N-methylbenzamide
CID 56862267
N,N-dibutyl-3,5-dimethoxybenzamide
CID 4198508
methyl 2-[(3-amino-5-methoxybenzoyl)-methylamino]acetate
CID 81090418
N-(2-bromoethyl)-3-fluoro-N-methylbenzamide
CID 80659799

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3,5-dimethoxy-N-methylbenzamide?
The IUPAC name of N-(2-bromoethyl)-3,5-dimethoxy-N-methylbenzamide (CID 80659809) is N-(2-bromoethyl)-3,5-dimethoxy-N-methylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-3,5-dimethoxy-N-methylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-3,5-dimethoxy-N-methylbenzamide is COc1cc(OC)cc(C(=O)N(C)CCBr)c1.
What is the InChIKey of N-(2-bromoethyl)-3,5-dimethoxy-N-methylbenzamide?
The InChIKey is FAYSHXZJNJDPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-14(5-4-13)12(15)9-6-10(16-2)8-11(7-9)17-3/h6-8H,4-5H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-3,5-dimethoxy-N-methylbenzamide?
N-(2-bromoethyl)-3,5-dimethoxy-N-methylbenzamide has a molecular weight of 302.17 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3,5-dimethoxy-N-methylbenzamide is sourced from PubChem (CID 80659809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).