2-(butylamino)-2-(5-chloro-2-hydroxyphenyl)acetic acid

C12H16ClNO3 — CID 84748540

IUPAC2-(butylamino)-2-(5-chloro-2-hydroxyphenyl)acetic acid
SMILESCCCCNC(C(=O)O)c1cc(Cl)ccc1O
InChIInChI=1S/C12H16ClNO3/c1-2-3-6-14-11(12(16)17)9-7-8(13)4-5-10(9)15/h4-5,7,11,14-15H,2-3,6H2,1H3,(H,16,17)
InChIKeyPTNZYMHCMBNXLU-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.56
Rot. Bonds6

About 2-(butylamino)-2-(5-chloro-2-hydroxyphenyl)acetic acid

2-(butylamino)-2-(5-chloro-2-hydroxyphenyl)acetic acid (PubChem CID 84748540) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-(butylamino)-2-(5-chloro-2-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(butylamino)-2-(5-chloro-2-hydroxyphenyl)acetic acid
PubChem CID84748540
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name2-(butylamino)-2-(5-chloro-2-hydroxyphenyl)acetic acid
SMILESCCCCNC(C(=O)O)c1cc(Cl)ccc1O
InChIInChI=1S/C12H16ClNO3/c1-2-3-6-14-11(12(16)17)9-7-8(13)4-5-10(9)15/h4-5,7,11,14-15H,2-3,6H2,1H3,(H,16,17)
InChIKeyPTNZYMHCMBNXLU-UHFFFAOYSA-N
XLogP2.56
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(butylamino)-2-(3,4-difluorophenyl)acetic acid
CID 84746692
2-(ethylamino)-2-(5-fluoro-2-hydroxyphenyl)acetic acid
CID 107698104
2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 14432
2-(2-bromophenyl)-2-(butylamino)acetic acid
CID 84747018
2-(1-aminopentyl)-4-chlorophenol
CID 155888158
2-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetic acid
CID 84746817
2-(butylamino)-2-(4-ethylphenyl)acetic acid
CID 84747252
(2R)-2-(pentylamino)-2-phenylacetic acid
CID 94357515
3-(5-chloro-2-hydroxyphenyl)butanoic acid
CID 131360559
2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid
CID 158765005
2-[2-[[carboxy-(2-hydroxy-5-sulfophenyl)methyl]amino]ethylamino]-2-(2-hydroxy-5-methylphenyl)acetic acid
CID 59821494
2-(butylamino)-1-(2,4-dichlorophenyl)propan-1-one
CID 82100503

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-2-(5-chloro-2-hydroxyphenyl)acetic acid?
The IUPAC name of 2-(butylamino)-2-(5-chloro-2-hydroxyphenyl)acetic acid (CID 84748540) is 2-(butylamino)-2-(5-chloro-2-hydroxyphenyl)acetic acid.
What is the SMILES notation for 2-(butylamino)-2-(5-chloro-2-hydroxyphenyl)acetic acid?
The canonical SMILES for 2-(butylamino)-2-(5-chloro-2-hydroxyphenyl)acetic acid is CCCCNC(C(=O)O)c1cc(Cl)ccc1O.
What is the InChIKey of 2-(butylamino)-2-(5-chloro-2-hydroxyphenyl)acetic acid?
The InChIKey is PTNZYMHCMBNXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-2-3-6-14-11(12(16)17)9-7-8(13)4-5-10(9)15/h4-5,7,11,14-15H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 2-(butylamino)-2-(5-chloro-2-hydroxyphenyl)acetic acid?
2-(butylamino)-2-(5-chloro-2-hydroxyphenyl)acetic acid has a molecular weight of 257.72 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-2-(5-chloro-2-hydroxyphenyl)acetic acid is sourced from PubChem (CID 84748540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).