3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide

C15H22Br2N2O2 — CID 115581412

IUPAC3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide
SMILESCCOc1c(Br)cc(CNCCC(=O)NC(C)C)cc1Br
InChIInChI=1S/C15H22Br2N2O2/c1-4-21-15-12(16)7-11(8-13(15)17)9-18-6-5-14(20)19-10(2)3/h7-8,10,18H,4-6,9H2,1-3H3,(H,19,20)
InChIKeyKHEKOIGPBIKWEO-UHFFFAOYSA-N
MW422.16 g/mol
LogP3.61
Rot. Bonds8

About 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide

3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide (PubChem CID 115581412) has the molecular formula C15H22Br2N2O2 and a molecular weight of 422.16 g/mol. Its IUPAC name is 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide
PubChem CID115581412
Molecular FormulaC15H22Br2N2O2
Molecular Weight422.16 g/mol
Exact Mass420.00
IUPAC Name3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide
SMILESCCOc1c(Br)cc(CNCCC(=O)NC(C)C)cc1Br
InChIInChI=1S/C15H22Br2N2O2/c1-4-21-15-12(16)7-11(8-13(15)17)9-18-6-5-14(20)19-10(2)3/h7-8,10,18H,4-6,9H2,1-3H3,(H,19,20)
InChIKeyKHEKOIGPBIKWEO-UHFFFAOYSA-N
XLogP3.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.16
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid
CID 43774802
3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide
CID 112684722
3-[(3-ethoxy-4-hydroxyphenyl)methylamino]-N-propan-2-ylpropanamide
CID 115581391
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588408
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol
CID 43220362
methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate
CID 43786720
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17155625
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904272
3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 83236196
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83141876
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17159816
3-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide
CID 107743056

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide (CID 115581412) is 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide is CCOc1c(Br)cc(CNCCC(=O)NC(C)C)cc1Br.
What is the InChIKey of 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide?
The InChIKey is KHEKOIGPBIKWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2N2O2/c1-4-21-15-12(16)7-11(8-13(15)17)9-18-6-5-14(20)19-10(2)3/h7-8,10,18H,4-6,9H2,1-3H3,(H,19,20).
What are the key properties of 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide?
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide has a molecular weight of 422.16 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 115581412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).