N-[(3-bromophenyl)methyl]-3-(3,4-dimethylphenoxy)propanamide

C18H20BrNO2 — CID 52570793

IUPACN-[(3-bromophenyl)methyl]-3-(3,4-dimethylphenoxy)propanamide
SMILESCc1ccc(OCCC(=O)NCc2cccc(Br)c2)cc1C
InChIInChI=1S/C18H20BrNO2/c1-13-6-7-17(10-14(13)2)22-9-8-18(21)20-12-15-4-3-5-16(19)11-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,21)
InChIKeyJEEUIOQPPPXQGY-UHFFFAOYSA-N
MW362.27 g/mol
LogP4.15
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-3-(3,4-dimethylphenoxy)propanamide

N-[(3-bromophenyl)methyl]-3-(3,4-dimethylphenoxy)propanamide (PubChem CID 52570793) has the molecular formula C18H20BrNO2 and a molecular weight of 362.27 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-3-(3,4-dimethylphenoxy)propanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-3-(3,4-dimethylphenoxy)propanamide
PubChem CID52570793
Molecular FormulaC18H20BrNO2
Molecular Weight362.27 g/mol
Exact Mass361.07
IUPAC NameN-[(3-bromophenyl)methyl]-3-(3,4-dimethylphenoxy)propanamide
SMILESCc1ccc(OCCC(=O)NCc2cccc(Br)c2)cc1C
InChIInChI=1S/C18H20BrNO2/c1-13-6-7-17(10-14(13)2)22-9-8-18(21)20-12-15-4-3-5-16(19)11-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,21)
InChIKeyJEEUIOQPPPXQGY-UHFFFAOYSA-N
XLogP4.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromophenoxy)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 55588021
3-(3-bromophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 51155626
4-(3-bromophenoxy)-N-[(3-chlorophenyl)methyl]butanamide
CID 7959313
ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate
CID 60739512
2-(4-bromophenyl)-N-[2-(3,4-dimethylphenoxy)ethyl]acetamide
CID 113101041
N-[2-(3,4-dimethylphenoxy)ethyl]-2-naphthalen-1-ylacetamide
CID 2222927
N-[2-(3-bromophenoxy)ethyl]butanamide
CID 113099626
N-[2-(3,4-dimethylphenoxy)ethyl]-3-naphthalen-1-ylpropanamide
CID 100508850
3-(3-bromophenoxy)-N-[(2-methoxyphenyl)methyl]propanamide
CID 26776021
N-[(3-bromophenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 55577664
1-[2-(3-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112971155
methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate
CID 115174358

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-3-(3,4-dimethylphenoxy)propanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-3-(3,4-dimethylphenoxy)propanamide (CID 52570793) is N-[(3-bromophenyl)methyl]-3-(3,4-dimethylphenoxy)propanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-3-(3,4-dimethylphenoxy)propanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-3-(3,4-dimethylphenoxy)propanamide is Cc1ccc(OCCC(=O)NCc2cccc(Br)c2)cc1C.
What is the InChIKey of N-[(3-bromophenyl)methyl]-3-(3,4-dimethylphenoxy)propanamide?
The InChIKey is JEEUIOQPPPXQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2/c1-13-6-7-17(10-14(13)2)22-9-8-18(21)20-12-15-4-3-5-16(19)11-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,21).
What are the key properties of N-[(3-bromophenyl)methyl]-3-(3,4-dimethylphenoxy)propanamide?
N-[(3-bromophenyl)methyl]-3-(3,4-dimethylphenoxy)propanamide has a molecular weight of 362.27 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-3-(3,4-dimethylphenoxy)propanamide is sourced from PubChem (CID 52570793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).