3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide

C15H23BrN2O2 — CID 63044681

IUPAC3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide
SMILESCCNC(=O)CCOc1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C15H23BrN2O2/c1-4-17-15(19)7-8-20-14-6-5-12(9-13(14)16)10-18-11(2)3/h5-6,9,11,18H,4,7-8,10H2,1-3H3,(H,17,19)
InChIKeyJIQGUSUYIPKFRX-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.85
Rot. Bonds8

About 3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide

3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide (PubChem CID 63044681) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide
PubChem CID63044681
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Name3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide
SMILESCCNC(=O)CCOc1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C15H23BrN2O2/c1-4-17-15(19)7-8-20-14-6-5-12(9-13(14)16)10-18-11(2)3/h5-6,9,11,18H,4,7-8,10H2,1-3H3,(H,17,19)
InChIKeyJIQGUSUYIPKFRX-UHFFFAOYSA-N
XLogP2.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450102
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051
methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate
CID 63044853
N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 63045692
2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylacetamide
CID 63045872
N-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine
CID 113473368
methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate
CID 63948285
3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-N-cyclopropylpropanamide
CID 62626638
4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide
CID 63891379
N-ethyl-3-[2-methoxy-5-(methylaminomethyl)phenoxy]propanamide
CID 55061727
N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60657611
3-[2-chloro-4-(propylaminomethyl)phenoxy]-N-ethylpropanamide
CID 62324371

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide?
The IUPAC name of 3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide (CID 63044681) is 3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide.
What is the SMILES notation for 3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide?
The canonical SMILES for 3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide is CCNC(=O)CCOc1ccc(CNC(C)C)cc1Br.
What is the InChIKey of 3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide?
The InChIKey is JIQGUSUYIPKFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-4-17-15(19)7-8-20-14-6-5-12(9-13(14)16)10-18-11(2)3/h5-6,9,11,18H,4,7-8,10H2,1-3H3,(H,17,19).
What are the key properties of 3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide?
3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide has a molecular weight of 343.27 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide is sourced from PubChem (CID 63044681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).