benzyl 3-amino-3-(4-bromophenyl)propanoate

C16H16BrNO2 — CID 23572756

IUPACbenzyl 3-amino-3-(4-bromophenyl)propanoate
SMILESNC(CC(=O)OCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO2/c17-14-8-6-13(7-9-14)15(18)10-16(19)20-11-12-4-2-1-3-5-12/h1-9,15H,10-11,18H2
InChIKeyLVQSUDFEPAGPFI-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.58
Rot. Bonds5

About benzyl 3-amino-3-(4-bromophenyl)propanoate

benzyl 3-amino-3-(4-bromophenyl)propanoate (PubChem CID 23572756) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is benzyl 3-amino-3-(4-bromophenyl)propanoate.

Molecular Properties

Compound Namebenzyl 3-amino-3-(4-bromophenyl)propanoate
PubChem CID23572756
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Namebenzyl 3-amino-3-(4-bromophenyl)propanoate
SMILESNC(CC(=O)OCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO2/c17-14-8-6-13(7-9-14)15(18)10-16(19)20-11-12-4-2-1-3-5-12/h1-9,15H,10-11,18H2
InChIKeyLVQSUDFEPAGPFI-UHFFFAOYSA-N
XLogP3.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-3-(4-bromophenyl)propanoate?
The IUPAC name of benzyl 3-amino-3-(4-bromophenyl)propanoate (CID 23572756) is benzyl 3-amino-3-(4-bromophenyl)propanoate.
What is the SMILES notation for benzyl 3-amino-3-(4-bromophenyl)propanoate?
The canonical SMILES for benzyl 3-amino-3-(4-bromophenyl)propanoate is NC(CC(=O)OCc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of benzyl 3-amino-3-(4-bromophenyl)propanoate?
The InChIKey is LVQSUDFEPAGPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c17-14-8-6-13(7-9-14)15(18)10-16(19)20-11-12-4-2-1-3-5-12/h1-9,15H,10-11,18H2.
What are the key properties of benzyl 3-amino-3-(4-bromophenyl)propanoate?
benzyl 3-amino-3-(4-bromophenyl)propanoate has a molecular weight of 334.21 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-3-(4-bromophenyl)propanoate is sourced from PubChem (CID 23572756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).