2-[(2-amino-3,5-dibromophenyl)methylamino]hexanoic acid

C13H18Br2N2O2 — CID 122039632

IUPAC2-[(2-amino-3,5-dibromophenyl)methylamino]hexanoic acid
SMILESCCCCC(NCc1cc(Br)cc(Br)c1N)C(=O)O
InChIInChI=1S/C13H18Br2N2O2/c1-2-3-4-11(13(18)19)17-7-8-5-9(14)6-10(15)12(8)16/h5-6,11,17H,2-4,7,16H2,1H3,(H,18,19)
InChIKeyHOHTVSBFCZBTSZ-UHFFFAOYSA-N
MW394.11 g/mol
LogP3.53
Rot. Bonds7

About 2-[(2-amino-3,5-dibromophenyl)methylamino]hexanoic acid

2-[(2-amino-3,5-dibromophenyl)methylamino]hexanoic acid (PubChem CID 122039632) has the molecular formula C13H18Br2N2O2 and a molecular weight of 394.11 g/mol. Its IUPAC name is 2-[(2-amino-3,5-dibromophenyl)methylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(2-amino-3,5-dibromophenyl)methylamino]hexanoic acid
PubChem CID122039632
Molecular FormulaC13H18Br2N2O2
Molecular Weight394.11 g/mol
Exact Mass391.97
IUPAC Name2-[(2-amino-3,5-dibromophenyl)methylamino]hexanoic acid
SMILESCCCCC(NCc1cc(Br)cc(Br)c1N)C(=O)O
InChIInChI=1S/C13H18Br2N2O2/c1-2-3-4-11(13(18)19)17-7-8-5-9(14)6-10(15)12(8)16/h5-6,11,17H,2-4,7,16H2,1H3,(H,18,19)
InChIKeyHOHTVSBFCZBTSZ-UHFFFAOYSA-N
XLogP3.53
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.11
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]hexanoic acid
CID 120511592
(2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid
CID 120511710
2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid
CID 120510240
2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylamino]-4-methylpentanoic acid
CID 66528415
2-[(2-fluorophenyl)methylamino]hexanoic acid
CID 82364371
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid
CID 120509500
2-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]hexanoic acid
CID 120510270
(2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid
CID 120511723
2-[(2-methoxy-5-methylphenyl)methylamino]hexanoic acid
CID 120510198
2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid
CID 120510226
2-(pyridin-4-ylmethylamino)hexanoic acid
CID 103236246

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3,5-dibromophenyl)methylamino]hexanoic acid?
The IUPAC name of 2-[(2-amino-3,5-dibromophenyl)methylamino]hexanoic acid (CID 122039632) is 2-[(2-amino-3,5-dibromophenyl)methylamino]hexanoic acid.
What is the SMILES notation for 2-[(2-amino-3,5-dibromophenyl)methylamino]hexanoic acid?
The canonical SMILES for 2-[(2-amino-3,5-dibromophenyl)methylamino]hexanoic acid is CCCCC(NCc1cc(Br)cc(Br)c1N)C(=O)O.
What is the InChIKey of 2-[(2-amino-3,5-dibromophenyl)methylamino]hexanoic acid?
The InChIKey is HOHTVSBFCZBTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2O2/c1-2-3-4-11(13(18)19)17-7-8-5-9(14)6-10(15)12(8)16/h5-6,11,17H,2-4,7,16H2,1H3,(H,18,19).
What are the key properties of 2-[(2-amino-3,5-dibromophenyl)methylamino]hexanoic acid?
2-[(2-amino-3,5-dibromophenyl)methylamino]hexanoic acid has a molecular weight of 394.11 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3,5-dibromophenyl)methylamino]hexanoic acid is sourced from PubChem (CID 122039632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).