3-bromo-2-chloro-N-[2-(3-methylbutoxy)ethyl]benzamide

C14H19BrClNO2 — CID 103989334

IUPAC3-bromo-2-chloro-N-[2-(3-methylbutoxy)ethyl]benzamide
SMILESCC(C)CCOCCNC(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C14H19BrClNO2/c1-10(2)6-8-19-9-7-17-14(18)11-4-3-5-12(15)13(11)16/h3-5,10H,6-9H2,1-2H3,(H,17,18)
InChIKeyMTBHUMRURPWWIX-UHFFFAOYSA-N
MW348.67 g/mol
LogP3.89
Rot. Bonds7

About 3-bromo-2-chloro-N-[2-(3-methylbutoxy)ethyl]benzamide

3-bromo-2-chloro-N-[2-(3-methylbutoxy)ethyl]benzamide (PubChem CID 103989334) has the molecular formula C14H19BrClNO2 and a molecular weight of 348.67 g/mol. Its IUPAC name is 3-bromo-2-chloro-N-[2-(3-methylbutoxy)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-2-chloro-N-[2-(3-methylbutoxy)ethyl]benzamide
PubChem CID103989334
Molecular FormulaC14H19BrClNO2
Molecular Weight348.67 g/mol
Exact Mass347.03
IUPAC Name3-bromo-2-chloro-N-[2-(3-methylbutoxy)ethyl]benzamide
SMILESCC(C)CCOCCNC(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C14H19BrClNO2/c1-10(2)6-8-19-9-7-17-14(18)11-4-3-5-12(15)13(11)16/h3-5,10H,6-9H2,1-2H3,(H,17,18)
InChIKeyMTBHUMRURPWWIX-UHFFFAOYSA-N
XLogP3.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.67
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-methyl-N-[2-(3-methylbutoxy)ethyl]benzamide
CID 103853593
3-bromo-2-chloro-N-(2-hydroxyethyl)benzamide
CID 103993764
3-bromo-2-chloro-N-(2-cyclopentyloxyethyl)benzamide
CID 103995768
4-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006274
2-chloro-N-[2-(3-methylbutoxy)ethyl]-5-sulfanylbenzamide
CID 107027369
3-bromo-2-chloro-N-hexylbenzamide
CID 103975214
3-bromo-2-chloro-N-(4-hydroxybutyl)benzamide
CID 106842310
5-chloro-2-hydrazinyl-N-[2-(3-methylbutoxy)ethyl]benzamide
CID 62243489
3-bromo-2-chloro-N-(1-methoxypropan-2-yl)benzamide
CID 103975283
N-[2-(2-bromoethoxy)ethyl]-2-chloro-3-fluorobenzamide
CID 114309236
2-amino-5-methyl-N-[2-(3-methylbutoxy)ethyl]benzamide
CID 62508898
N-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558476

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-N-[2-(3-methylbutoxy)ethyl]benzamide?
The IUPAC name of 3-bromo-2-chloro-N-[2-(3-methylbutoxy)ethyl]benzamide (CID 103989334) is 3-bromo-2-chloro-N-[2-(3-methylbutoxy)ethyl]benzamide.
What is the SMILES notation for 3-bromo-2-chloro-N-[2-(3-methylbutoxy)ethyl]benzamide?
The canonical SMILES for 3-bromo-2-chloro-N-[2-(3-methylbutoxy)ethyl]benzamide is CC(C)CCOCCNC(=O)c1cccc(Br)c1Cl.
What is the InChIKey of 3-bromo-2-chloro-N-[2-(3-methylbutoxy)ethyl]benzamide?
The InChIKey is MTBHUMRURPWWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO2/c1-10(2)6-8-19-9-7-17-14(18)11-4-3-5-12(15)13(11)16/h3-5,10H,6-9H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-2-chloro-N-[2-(3-methylbutoxy)ethyl]benzamide?
3-bromo-2-chloro-N-[2-(3-methylbutoxy)ethyl]benzamide has a molecular weight of 348.67 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-N-[2-(3-methylbutoxy)ethyl]benzamide is sourced from PubChem (CID 103989334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).