2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid

C14H20BrNO2 — CID 120510240

IUPAC2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid
SMILESCCCCC(NCc1ccc(Br)c(C)c1)C(=O)O
InChIInChI=1S/C14H20BrNO2/c1-3-4-5-13(14(17)18)16-9-11-6-7-12(15)10(2)8-11/h6-8,13,16H,3-5,9H2,1-2H3,(H,17,18)
InChIKeyPLQGNDUFZNEEDP-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.49
Rot. Bonds7

About 2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid

2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid (PubChem CID 120510240) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid
PubChem CID120510240
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid
SMILESCCCCC(NCc1ccc(Br)c(C)c1)C(=O)O
InChIInChI=1S/C14H20BrNO2/c1-3-4-5-13(14(17)18)16-9-11-6-7-12(15)10(2)8-11/h6-8,13,16H,3-5,9H2,1-2H3,(H,17,18)
InChIKeyPLQGNDUFZNEEDP-UHFFFAOYSA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid
CID 120511710
2-[(3,4-dimethylphenyl)methylamino]pentanoic acid
CID 54977543
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
(2S)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]hexanoic acid
CID 120511749
2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid
CID 120510164
(2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 120511144
2-(pyridin-4-ylmethylamino)hexanoic acid
CID 103236246
2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid
CID 65055420
(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid
CID 122044665
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]hexanoic acid
CID 120511592
2-(benzylamino)nonanoic acid
CID 54889620
2-[(4-bromo-3-methylphenyl)methylamino]-N-ethylpropanamide
CID 66471990

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid?
The IUPAC name of 2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid (CID 120510240) is 2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid.
What is the SMILES notation for 2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid?
The canonical SMILES for 2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid is CCCCC(NCc1ccc(Br)c(C)c1)C(=O)O.
What is the InChIKey of 2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid?
The InChIKey is PLQGNDUFZNEEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-3-4-5-13(14(17)18)16-9-11-6-7-12(15)10(2)8-11/h6-8,13,16H,3-5,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid?
2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid has a molecular weight of 314.22 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid is sourced from PubChem (CID 120510240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).