methyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]-4-methylpentanoate

C16H24BrNO3 — CID 43689066

IUPACmethyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]-4-methylpentanoate
SMILESCCC(NC(CC(C)C)C(=O)OC)c1cc(Br)ccc1O
InChIInChI=1S/C16H24BrNO3/c1-5-13(12-9-11(17)6-7-15(12)19)18-14(8-10(2)3)16(20)21-4/h6-7,9-10,13-14,18-19H,5,8H2,1-4H3
InChIKeyGTMGBLGJHLDPKD-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.78
Rot. Bonds7

About methyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]-4-methylpentanoate

methyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]-4-methylpentanoate (PubChem CID 43689066) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is methyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]-4-methylpentanoate
PubChem CID43689066
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Namemethyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]-4-methylpentanoate
SMILESCCC(NC(CC(C)C)C(=O)OC)c1cc(Br)ccc1O
InChIInChI=1S/C16H24BrNO3/c1-5-13(12-9-11(17)6-7-15(12)19)18-14(8-10(2)3)16(20)21-4/h6-7,9-10,13-14,18-19H,5,8H2,1-4H3
InChIKeyGTMGBLGJHLDPKD-UHFFFAOYSA-N
XLogP3.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[1-(4-methylpentan-2-ylamino)propyl]phenol
CID 43371909
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid
CID 54959622
4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol
CID 113376022
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethanesulfonamide
CID 43551860
methyl 2-[1-(4-bromophenyl)propylamino]butanoate
CID 115352622
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea
CID 83109543
4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol
CID 43190151
4-bromo-2-[1-[[(1S)-1-cyclopentylethyl]amino]propyl]phenol
CID 81386831
4-bromo-2-[1-[1-(2-methylphenyl)ethylamino]propyl]phenol
CID 43203242
ethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate
CID 64580649
methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 40570434

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]-4-methylpentanoate (CID 43689066) is methyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]-4-methylpentanoate is CCC(NC(CC(C)C)C(=O)OC)c1cc(Br)ccc1O.
What is the InChIKey of methyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]-4-methylpentanoate?
The InChIKey is GTMGBLGJHLDPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-5-13(12-9-11(17)6-7-15(12)19)18-14(8-10(2)3)16(20)21-4/h6-7,9-10,13-14,18-19H,5,8H2,1-4H3.
What are the key properties of methyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]-4-methylpentanoate?
methyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]-4-methylpentanoate has a molecular weight of 358.28 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]-4-methylpentanoate is sourced from PubChem (CID 43689066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).