6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid

C13H20N2O3 — CID 85204947

IUPAC6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid
SMILESNCCCCC(NCc1ccccc1O)C(=O)O
InChIInChI=1S/C13H20N2O3/c14-8-4-3-6-11(13(17)18)15-9-10-5-1-2-7-12(10)16/h1-2,5,7,11,15-16H,3-4,6,8-9,14H2,(H,17,18)
InChIKeyYSYQVLXRZLJEFV-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.06
Rot. Bonds8

About 6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid

6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid (PubChem CID 85204947) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid
PubChem CID85204947
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid
SMILESNCCCCC(NCc1ccccc1O)C(=O)O
InChIInChI=1S/C13H20N2O3/c14-8-4-3-6-11(13(17)18)15-9-10-5-1-2-7-12(10)16/h1-2,5,7,11,15-16H,3-4,6,8-9,14H2,(H,17,18)
InChIKeyYSYQVLXRZLJEFV-UHFFFAOYSA-N
XLogP1.06
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

acetyl chloride;6-amino-2-(benzylamino)hexanoic acid
CID 174530282
(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid
CID 71314526
8-amino-2-[(2-hydroxyphenyl)methyl]octanoic acid
CID 174936072
2-[(2-fluorophenyl)methylamino]hexanoic acid
CID 82364371
6-amino-2-[(2-naphthalen-1-ylacetyl)amino]hexanoic acid
CID 154945512
(2S)-6-amino-2-[(2-phenyl-2-sulfoethyl)amino]hexanoic acid
CID 88669062
6-amino-2-(carboxymethylamino)hexanoic acid
CID 11680034
6-amino-2-(hydroxymethylamino)hexanoic acid
CID 18519143
(2S)-6-amino-2-(phenoxyamino)hexanoic acid
CID 20593385
(2S)-6-amino-2-(benzylamino)-N-decylhexanamide
CID 134231394
(2S)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid
CID 57285552
(2S)-6-amino-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoic acid
CID 7015183

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid?
The IUPAC name of 6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid (CID 85204947) is 6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid?
The canonical SMILES for 6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid is NCCCCC(NCc1ccccc1O)C(=O)O.
What is the InChIKey of 6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid?
The InChIKey is YSYQVLXRZLJEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c14-8-4-3-6-11(13(17)18)15-9-10-5-1-2-7-12(10)16/h1-2,5,7,11,15-16H,3-4,6,8-9,14H2,(H,17,18).
What are the key properties of 6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid?
6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.06, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid is sourced from PubChem (CID 85204947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).