N-(3-bromopropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide

C15H22BrNO3 — CID 80662779

IUPACN-(3-bromopropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide
SMILESCOc1cc(OC)cc(C(=O)N(CCCBr)C(C)C)c1
InChIInChI=1S/C15H22BrNO3/c1-11(2)17(7-5-6-16)15(18)12-8-13(19-3)10-14(9-12)20-4/h8-11H,5-7H2,1-4H3
InChIKeyCLEXJBKRYVFGHC-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.34
Rot. Bonds7

About N-(3-bromopropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide

N-(3-bromopropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide (PubChem CID 80662779) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is N-(3-bromopropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide
PubChem CID80662779
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC NameN-(3-bromopropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide
SMILESCOc1cc(OC)cc(C(=O)N(CCCBr)C(C)C)c1
InChIInChI=1S/C15H22BrNO3/c1-11(2)17(7-5-6-16)15(18)12-8-13(19-3)10-14(9-12)20-4/h8-11H,5-7H2,1-4H3
InChIKeyCLEXJBKRYVFGHC-UHFFFAOYSA-N
XLogP3.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.34
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-(3-chloropropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 63390608
N-(2-bromoethyl)-3,5-dimethoxy-N-methylbenzamide
CID 80659809
N-(3-bromopropyl)-3-chloro-N-propan-2-ylbenzamide
CID 80662095
3,5-dimethoxy-N-methyl-N-propan-2-ylbenzamide
CID 86920278
N-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide
CID 80661580
4-bromo-N-(3-hydroxypropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 61039164
N-(2-chloroethyl)-3-methoxy-N-propan-2-ylbenzamide
CID 63393651
N-(2-bromopropyl)-3,5-dimethoxy-N-methylbenzamide
CID 80665087
2-bromo-N-(2-bromoethyl)-5-methoxy-N-propan-2-ylbenzamide
CID 80666522
N,N-dibutyl-3,5-dimethoxybenzamide
CID 4198508
N-(2-bromoethyl)-3-fluoro-4-methoxy-N-propan-2-ylbenzamide
CID 80665485
5-bromo-N-(3-bromopropyl)-2-methyl-N-propan-2-ylbenzamide
CID 80661582

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide?
The IUPAC name of N-(3-bromopropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide (CID 80662779) is N-(3-bromopropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(3-bromopropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide?
The canonical SMILES for N-(3-bromopropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide is COc1cc(OC)cc(C(=O)N(CCCBr)C(C)C)c1.
What is the InChIKey of N-(3-bromopropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide?
The InChIKey is CLEXJBKRYVFGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-11(2)17(7-5-6-16)15(18)12-8-13(19-3)10-14(9-12)20-4/h8-11H,5-7H2,1-4H3.
What are the key properties of N-(3-bromopropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide?
N-(3-bromopropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide has a molecular weight of 344.25 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 80662779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).