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

C13H18BrNO3 — CID 80665087

IUPACN-(2-bromopropyl)-3,5-dimethoxy-N-methylbenzamide
SMILESCOc1cc(OC)cc(C(=O)N(C)CC(C)Br)c1
InChIInChI=1S/C13H18BrNO3/c1-9(14)8-15(2)13(16)10-5-11(17-3)7-12(6-10)18-4/h5-7,9H,8H2,1-4H3
InChIKeyMJFKFRITVRHDPO-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.56
Rot. Bonds5

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

N-(2-bromopropyl)-3,5-dimethoxy-N-methylbenzamide (PubChem CID 80665087) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is N-(2-bromopropyl)-3,5-dimethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(2-bromopropyl)-3,5-dimethoxy-N-methylbenzamide
PubChem CID80665087
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC NameN-(2-bromopropyl)-3,5-dimethoxy-N-methylbenzamide
SMILESCOc1cc(OC)cc(C(=O)N(C)CC(C)Br)c1
InChIInChI=1S/C13H18BrNO3/c1-9(14)8-15(2)13(16)10-5-11(17-3)7-12(6-10)18-4/h5-7,9H,8H2,1-4H3
InChIKeyMJFKFRITVRHDPO-UHFFFAOYSA-N
XLogP2.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.56
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

N-(2-bromoethyl)-3,5-dimethoxy-N-methylbenzamide
CID 80659809
3,5-dimethoxy-N-methyl-N-propan-2-ylbenzamide
CID 86920278
3,5-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]-N-methylbenzamide
CID 110287948
N-(2-bromopropyl)-3-hydroxy-N-methylbenzamide
CID 80665697
N-(2-bromopropyl)-N,5-dimethylpyridine-3-carboxamide
CID 80665693
N-(3-bromopropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 80662779
N-(2-bromopropyl)-N,1-dimethylpyrazole-4-carboxamide
CID 80664990
N-(2-aminopropyl)-3,4,5-trimethoxy-N-methylbenzamide
CID 63755028
N-(2-bromo-3-methoxypropyl)-3,5-dichloro-N-methylbenzamide
CID 80671670
methyl 2-[(3-amino-5-methoxybenzoyl)-methylamino]acetate
CID 81090418
N-(3-chloropropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 63390608
[2-(3,5-dimethoxyphenyl)-2-oxoethyl]-methylcarbamic acid
CID 90358271

Frequently Asked Questions

What is the IUPAC name of N-(2-bromopropyl)-3,5-dimethoxy-N-methylbenzamide?
The IUPAC name of N-(2-bromopropyl)-3,5-dimethoxy-N-methylbenzamide (CID 80665087) is N-(2-bromopropyl)-3,5-dimethoxy-N-methylbenzamide.
What is the SMILES notation for N-(2-bromopropyl)-3,5-dimethoxy-N-methylbenzamide?
The canonical SMILES for N-(2-bromopropyl)-3,5-dimethoxy-N-methylbenzamide is COc1cc(OC)cc(C(=O)N(C)CC(C)Br)c1.
What is the InChIKey of N-(2-bromopropyl)-3,5-dimethoxy-N-methylbenzamide?
The InChIKey is MJFKFRITVRHDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9(14)8-15(2)13(16)10-5-11(17-3)7-12(6-10)18-4/h5-7,9H,8H2,1-4H3.
What are the key properties of N-(2-bromopropyl)-3,5-dimethoxy-N-methylbenzamide?
N-(2-bromopropyl)-3,5-dimethoxy-N-methylbenzamide has a molecular weight of 316.20 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromopropyl)-3,5-dimethoxy-N-methylbenzamide is sourced from PubChem (CID 80665087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).