2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol

C21H37NO — CID 22618767

IUPAC2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol
SMILESCCCCCCCCc1ccc(CCCCC(C)(N)CO)cc1
InChIInChI=1S/C21H37NO/c1-3-4-5-6-7-8-11-19-13-15-20(16-14-19)12-9-10-17-21(2,22)18-23/h13-16,23H,3-12,17-18,22H2,1-2H3
InChIKeyMNPWBWLPHRZPKR-UHFFFAOYSA-N
MW319.53 g/mol
LogP5.01
Rot. Bonds13

About 2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol

2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol (PubChem CID 22618767) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is 2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol
PubChem CID22618767
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol
SMILESCCCCCCCCc1ccc(CCCCC(C)(N)CO)cc1
InChIInChI=1S/C21H37NO/c1-3-4-5-6-7-8-11-19-13-15-20(16-14-19)12-9-10-17-21(2,22)18-23/h13-16,23H,3-12,17-18,22H2,1-2H3
InChIKeyMNPWBWLPHRZPKR-UHFFFAOYSA-N
XLogP5.01
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-methylhexadecan-1-ol
CID 87201246
2-amino-4-[4-(4-butylphenyl)phenyl]-2-methylbutan-1-ol
CID 69430601
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride
CID 45264761
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;hydrate
CID 46203920
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
2-amino-2-methyl-4-(5-octylthiophen-2-yl)butan-1-ol
CID 139907975
2-amino-1-chloro-2-[4-(4-octylphenyl)butyl]propane-1,3-diol
CID 142628691
2-amino-2-hexyldodecan-1-ol;2-amino-2-methyltetradecan-1-ol
CID 87201189
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol?
The IUPAC name of 2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol (CID 22618767) is 2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol?
The canonical SMILES for 2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol is CCCCCCCCc1ccc(CCCCC(C)(N)CO)cc1.
What is the InChIKey of 2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol?
The InChIKey is MNPWBWLPHRZPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-3-4-5-6-7-8-11-19-13-15-20(16-14-19)12-9-10-17-21(2,22)18-23/h13-16,23H,3-12,17-18,22H2,1-2H3.
What are the key properties of 2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol?
2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol has a molecular weight of 319.53 g/mol, XLogP of 5.01, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol is sourced from PubChem (CID 22618767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).