3-[1-(3-bromophenyl)ethyl-tert-butylamino]propanoic acid

C15H22BrNO2 — CID 65058848

IUPAC3-[1-(3-bromophenyl)ethyl-tert-butylamino]propanoic acid
SMILESCC(c1cccc(Br)c1)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C15H22BrNO2/c1-11(12-6-5-7-13(16)10-12)17(15(2,3)4)9-8-14(18)19/h5-7,10-11H,8-9H2,1-4H3,(H,18,19)
InChIKeyWFERSYGRXFVFLV-UHFFFAOYSA-N
MW328.25 g/mol
LogP4.09
Rot. Bonds5

About 3-[1-(3-bromophenyl)ethyl-tert-butylamino]propanoic acid

3-[1-(3-bromophenyl)ethyl-tert-butylamino]propanoic acid (PubChem CID 65058848) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 3-[1-(3-bromophenyl)ethyl-tert-butylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-bromophenyl)ethyl-tert-butylamino]propanoic acid
PubChem CID65058848
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name3-[1-(3-bromophenyl)ethyl-tert-butylamino]propanoic acid
SMILESCC(c1cccc(Br)c1)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C15H22BrNO2/c1-11(12-6-5-7-13(16)10-12)17(15(2,3)4)9-8-14(18)19/h5-7,10-11H,8-9H2,1-4H3,(H,18,19)
InChIKeyWFERSYGRXFVFLV-UHFFFAOYSA-N
XLogP4.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid
CID 65056761
3-[tert-butyl-[1-(3,4-dichlorophenyl)ethyl]amino]propanoic acid
CID 65058470
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid
CID 81382738
3-[tert-butyl-[1-(2,5-dimethylphenyl)ethyl]amino]propanoic acid
CID 65058278
3-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]propanoic acid
CID 81371671
3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid
CID 54967412
N-[1-(3-bromophenyl)ethyl]-2-hydroxy-2-methylpropanamide
CID 104936569
5-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81372143
2-(3-bromophenyl)pentanedioic acid
CID 82160246
4-(3-bromophenyl)-4-chlorobutanoic acid
CID 103440218
2-[1-(3-bromophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid
CID 65054651
4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid
CID 81371590

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromophenyl)ethyl-tert-butylamino]propanoic acid?
The IUPAC name of 3-[1-(3-bromophenyl)ethyl-tert-butylamino]propanoic acid (CID 65058848) is 3-[1-(3-bromophenyl)ethyl-tert-butylamino]propanoic acid.
What is the SMILES notation for 3-[1-(3-bromophenyl)ethyl-tert-butylamino]propanoic acid?
The canonical SMILES for 3-[1-(3-bromophenyl)ethyl-tert-butylamino]propanoic acid is CC(c1cccc(Br)c1)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[1-(3-bromophenyl)ethyl-tert-butylamino]propanoic acid?
The InChIKey is WFERSYGRXFVFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-11(12-6-5-7-13(16)10-12)17(15(2,3)4)9-8-14(18)19/h5-7,10-11H,8-9H2,1-4H3,(H,18,19).
What are the key properties of 3-[1-(3-bromophenyl)ethyl-tert-butylamino]propanoic acid?
3-[1-(3-bromophenyl)ethyl-tert-butylamino]propanoic acid has a molecular weight of 328.25 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromophenyl)ethyl-tert-butylamino]propanoic acid is sourced from PubChem (CID 65058848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).