6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride

C17H28ClNO4 — CID 71316995

IUPAC6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride
SMILESCl.NC(CO)(CO)CCc1ccc(CCCCCC(=O)O)cc1
InChIInChI=1S/C17H27NO4.ClH/c18-17(12-19,13-20)11-10-15-8-6-14(7-9-15)4-2-1-3-5-16(21)22;/h6-9,19-20H,1-5,10-13,18H2,(H,21,22);1H
InChIKeyJATFSDUKMOHUEQ-UHFFFAOYSA-N
MW345.87 g/mol
LogP1.91
Rot. Bonds11

About 6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride

6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride (PubChem CID 71316995) has the molecular formula C17H28ClNO4 and a molecular weight of 345.87 g/mol. Its IUPAC name is 6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride
PubChem CID71316995
Molecular FormulaC17H28ClNO4
Molecular Weight345.87 g/mol
Exact Mass345.17
IUPAC Name6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride
SMILESCl.NC(CO)(CO)CCc1ccc(CCCCCC(=O)O)cc1
InChIInChI=1S/C17H27NO4.ClH/c18-17(12-19,13-20)11-10-15-8-6-14(7-9-15)4-2-1-3-5-16(21)22;/h6-9,19-20H,1-5,10-13,18H2,(H,21,22);1H
InChIKeyJATFSDUKMOHUEQ-UHFFFAOYSA-N
XLogP1.91
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride
CID 131731260
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
2-amino-2-[2-[4-(8-phenyloct-1-en-2-yl)phenyl]ethyl]propane-1,3-diol
CID 89278572
2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride
CID 45264761
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid
CID 71498757
2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol
CID 143349364
7-(4-iodophenyl)heptanoic acid
CID 177483295
15-phenylpentadecanoic acid
CID 2737151
6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid
CID 122466735

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride?
The IUPAC name of 6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride (CID 71316995) is 6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride.
What is the SMILES notation for 6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride?
The canonical SMILES for 6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride is Cl.NC(CO)(CO)CCc1ccc(CCCCCC(=O)O)cc1.
What is the InChIKey of 6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride?
The InChIKey is JATFSDUKMOHUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4.ClH/c18-17(12-19,13-20)11-10-15-8-6-14(7-9-15)4-2-1-3-5-16(21)22;/h6-9,19-20H,1-5,10-13,18H2,(H,21,22);1H.
What are the key properties of 6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride?
6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride has a molecular weight of 345.87 g/mol, XLogP of 1.91, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride is sourced from PubChem (CID 71316995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).