2-[(3-bromophenyl)methyl]-4-morpholin-4-ylbutanoic acid

C15H20BrNO3 — CID 79417987

IUPAC2-[(3-bromophenyl)methyl]-4-morpholin-4-ylbutanoic acid
SMILESO=C(O)C(CCN1CCOCC1)Cc1cccc(Br)c1
InChIInChI=1S/C15H20BrNO3/c16-14-3-1-2-12(11-14)10-13(15(18)19)4-5-17-6-8-20-9-7-17/h1-3,11,13H,4-10H2,(H,18,19)
InChIKeyFOWJZZMFDLKSBH-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.41
Rot. Bonds6

About 2-[(3-bromophenyl)methyl]-4-morpholin-4-ylbutanoic acid

2-[(3-bromophenyl)methyl]-4-morpholin-4-ylbutanoic acid (PubChem CID 79417987) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-4-morpholin-4-ylbutanoic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-4-morpholin-4-ylbutanoic acid
PubChem CID79417987
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name2-[(3-bromophenyl)methyl]-4-morpholin-4-ylbutanoic acid
SMILESO=C(O)C(CCN1CCOCC1)Cc1cccc(Br)c1
InChIInChI=1S/C15H20BrNO3/c16-14-3-1-2-12(11-14)10-13(15(18)19)4-5-17-6-8-20-9-7-17/h1-3,11,13H,4-10H2,(H,18,19)
InChIKeyFOWJZZMFDLKSBH-UHFFFAOYSA-N
XLogP2.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methyl]-4-morpholin-4-ylbutanoic acid
CID 79418630
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
6-amino-2-[(3-bromophenyl)methyl]hexanoic acid
CID 104681509
2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid
CID 115514742
4-[(3-bromophenyl)methyl]morpholine;hydrochloride
CID 17249740
2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid
CID 79419133
2-(3-chlorophenyl)-4-morpholin-4-ylbutanoic acid
CID 53487613
2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid
CID 60794074
2-amino-5-(3-bromophenyl)pentanoic acid
CID 83664408
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
3-bromo-N-(2-morpholin-4-ylethyl)benzamide
CID 669309
3-(3-bromophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241491

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-4-morpholin-4-ylbutanoic acid?
The IUPAC name of 2-[(3-bromophenyl)methyl]-4-morpholin-4-ylbutanoic acid (CID 79417987) is 2-[(3-bromophenyl)methyl]-4-morpholin-4-ylbutanoic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-4-morpholin-4-ylbutanoic acid?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-4-morpholin-4-ylbutanoic acid is O=C(O)C(CCN1CCOCC1)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-4-morpholin-4-ylbutanoic acid?
The InChIKey is FOWJZZMFDLKSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c16-14-3-1-2-12(11-14)10-13(15(18)19)4-5-17-6-8-20-9-7-17/h1-3,11,13H,4-10H2,(H,18,19).
What are the key properties of 2-[(3-bromophenyl)methyl]-4-morpholin-4-ylbutanoic acid?
2-[(3-bromophenyl)methyl]-4-morpholin-4-ylbutanoic acid has a molecular weight of 342.23 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-4-morpholin-4-ylbutanoic acid is sourced from PubChem (CID 79417987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).