2-(2-bromophenyl)-2-(butylamino)acetic acid

C12H16BrNO2 — CID 84747018

IUPAC2-(2-bromophenyl)-2-(butylamino)acetic acid
SMILESCCCCNC(C(=O)O)c1ccccc1Br
InChIInChI=1S/C12H16BrNO2/c1-2-3-8-14-11(12(15)16)9-6-4-5-7-10(9)13/h4-7,11,14H,2-3,8H2,1H3,(H,15,16)
InChIKeyNSOFVECJPZWKMC-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.96
Rot. Bonds6

About 2-(2-bromophenyl)-2-(butylamino)acetic acid

2-(2-bromophenyl)-2-(butylamino)acetic acid (PubChem CID 84747018) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-(2-bromophenyl)-2-(butylamino)acetic acid.

Molecular Properties

Compound Name2-(2-bromophenyl)-2-(butylamino)acetic acid
PubChem CID84747018
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-(2-bromophenyl)-2-(butylamino)acetic acid
SMILESCCCCNC(C(=O)O)c1ccccc1Br
InChIInChI=1S/C12H16BrNO2/c1-2-3-8-14-11(12(15)16)9-6-4-5-7-10(9)13/h4-7,11,14H,2-3,8H2,1H3,(H,15,16)
InChIKeyNSOFVECJPZWKMC-UHFFFAOYSA-N
XLogP2.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2-bromophenyl)-2-(2-methoxyethylamino)acetic acid
CID 94479863
(2R)-2-(pentylamino)-2-phenylacetic acid
CID 94357515
2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 54892942
2-(butylamino)-2-(5-chloro-2-hydroxyphenyl)acetic acid
CID 84748540
N-[(1R)-1-(2-bromophenyl)ethyl]hexan-1-amine
CID 29285129
2-(butylamino)-2-phenylacetamide
CID 14569005
N-[(1S)-1-(2-bromophenyl)ethyl]octan-1-amine
CID 81383416
2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 14432
ethyl 2-(benzylamino)-2-(2-bromophenyl)acetate
CID 60992016
2-(butylamino)-2-(4-ethylphenyl)acetic acid
CID 84747252
2-(2-bromophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]acetic acid
CID 167828976
2-(2-bromophenyl)-2-[2-(diethylamino)ethylamino]acetamide
CID 54941562

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-2-(butylamino)acetic acid?
The IUPAC name of 2-(2-bromophenyl)-2-(butylamino)acetic acid (CID 84747018) is 2-(2-bromophenyl)-2-(butylamino)acetic acid.
What is the SMILES notation for 2-(2-bromophenyl)-2-(butylamino)acetic acid?
The canonical SMILES for 2-(2-bromophenyl)-2-(butylamino)acetic acid is CCCCNC(C(=O)O)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-2-(butylamino)acetic acid?
The InChIKey is NSOFVECJPZWKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-2-3-8-14-11(12(15)16)9-6-4-5-7-10(9)13/h4-7,11,14H,2-3,8H2,1H3,(H,15,16).
What are the key properties of 2-(2-bromophenyl)-2-(butylamino)acetic acid?
2-(2-bromophenyl)-2-(butylamino)acetic acid has a molecular weight of 286.17 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-2-(butylamino)acetic acid is sourced from PubChem (CID 84747018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).