3-(aminomethyl)-3-(4-bromophenyl)pentanoic acid

C12H16BrNO2 — CID 66096424

IUPAC3-(aminomethyl)-3-(4-bromophenyl)pentanoic acid
SMILESCCC(CN)(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2/c1-2-12(8-14,7-11(15)16)9-3-5-10(13)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16)
InChIKeyTYVZFYSRUIYKAP-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.53
Rot. Bonds5

About 3-(aminomethyl)-3-(4-bromophenyl)pentanoic acid

3-(aminomethyl)-3-(4-bromophenyl)pentanoic acid (PubChem CID 66096424) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-(aminomethyl)-3-(4-bromophenyl)pentanoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-3-(4-bromophenyl)pentanoic acid
PubChem CID66096424
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name3-(aminomethyl)-3-(4-bromophenyl)pentanoic acid
SMILESCCC(CN)(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2/c1-2-12(8-14,7-11(15)16)9-3-5-10(13)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16)
InChIKeyTYVZFYSRUIYKAP-UHFFFAOYSA-N
XLogP2.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-(4-bromophenyl)pentanoic acid
CID 64664733
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036
1-amino-2-(4-bromophenyl)propan-2-ol
CID 19424694
3-(aminomethyl)-2-(4-bromophenyl)-3-methylpentan-2-ol
CID 79126815
methyl 3-amino-3-(4-bromophenyl)pentanoate
CID 79848287
2-amino-1-(4-bromophenyl)-1-(4-methylphenyl)ethanol
CID 83748925
2-(4-bromophenyl)-2-methoxybutanoic acid
CID 83845054
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
2-amino-2-(4-bromophenyl)pentanoic acid
CID 83743848
ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
(2R)-2-(4-bromophenyl)butan-2-ol
CID 15642444
diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate
CID 170992989

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-3-(4-bromophenyl)pentanoic acid?
The IUPAC name of 3-(aminomethyl)-3-(4-bromophenyl)pentanoic acid (CID 66096424) is 3-(aminomethyl)-3-(4-bromophenyl)pentanoic acid.
What is the SMILES notation for 3-(aminomethyl)-3-(4-bromophenyl)pentanoic acid?
The canonical SMILES for 3-(aminomethyl)-3-(4-bromophenyl)pentanoic acid is CCC(CN)(CC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-(aminomethyl)-3-(4-bromophenyl)pentanoic acid?
The InChIKey is TYVZFYSRUIYKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-2-12(8-14,7-11(15)16)9-3-5-10(13)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16).
What are the key properties of 3-(aminomethyl)-3-(4-bromophenyl)pentanoic acid?
3-(aminomethyl)-3-(4-bromophenyl)pentanoic acid has a molecular weight of 286.17 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-3-(4-bromophenyl)pentanoic acid is sourced from PubChem (CID 66096424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).