2-amino-2-methyl-4-(5-octylthiophen-2-yl)butan-1-ol

C17H31NOS — CID 139907975

IUPAC2-amino-2-methyl-4-(5-octylthiophen-2-yl)butan-1-ol
SMILESCCCCCCCCc1ccc(CCC(C)(N)CO)s1
InChIInChI=1S/C17H31NOS/c1-3-4-5-6-7-8-9-15-10-11-16(20-15)12-13-17(2,18)14-19/h10-11,19H,3-9,12-14,18H2,1-2H3
InChIKeyPVGMZQSJNPRBQL-UHFFFAOYSA-N
MW297.51 g/mol
LogP4.29
Rot. Bonds11

About 2-amino-2-methyl-4-(5-octylthiophen-2-yl)butan-1-ol

2-amino-2-methyl-4-(5-octylthiophen-2-yl)butan-1-ol (PubChem CID 139907975) has the molecular formula C17H31NOS and a molecular weight of 297.51 g/mol. Its IUPAC name is 2-amino-2-methyl-4-(5-octylthiophen-2-yl)butan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-4-(5-octylthiophen-2-yl)butan-1-ol
PubChem CID139907975
Molecular FormulaC17H31NOS
Molecular Weight297.51 g/mol
Exact Mass297.21
IUPAC Name2-amino-2-methyl-4-(5-octylthiophen-2-yl)butan-1-ol
SMILESCCCCCCCCc1ccc(CCC(C)(N)CO)s1
InChIInChI=1S/C17H31NOS/c1-3-4-5-6-7-8-9-15-10-11-16(20-15)12-13-17(2,18)14-19/h10-11,19H,3-9,12-14,18H2,1-2H3
InChIKeyPVGMZQSJNPRBQL-UHFFFAOYSA-N
XLogP4.29
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.51
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-diheptylthiophene
CID 607114
2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol
CID 22618767
2-dodecyl-5-ethylthiophene
CID 528251
2-amino-2-methylhexadecan-1-ol
CID 87201246
2-tert-butyl-5-decylthiophene
CID 140589356
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
2-amino-2-methyl-4-[5-[2-(4-phenylphenyl)ethyl]thiophen-2-yl]butan-1-ol
CID 22279732
2-(4-bromobutyl)-5-octylthiophene
CID 132557960
2-amino-4-[4-(4-butylphenyl)phenyl]-2-methylbutan-1-ol
CID 69430601
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
(2R)-2-amino-2-methylhexan-1-ol
CID 55277892
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-(5-octylthiophen-2-yl)butan-1-ol?
The IUPAC name of 2-amino-2-methyl-4-(5-octylthiophen-2-yl)butan-1-ol (CID 139907975) is 2-amino-2-methyl-4-(5-octylthiophen-2-yl)butan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-4-(5-octylthiophen-2-yl)butan-1-ol?
The canonical SMILES for 2-amino-2-methyl-4-(5-octylthiophen-2-yl)butan-1-ol is CCCCCCCCc1ccc(CCC(C)(N)CO)s1.
What is the InChIKey of 2-amino-2-methyl-4-(5-octylthiophen-2-yl)butan-1-ol?
The InChIKey is PVGMZQSJNPRBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NOS/c1-3-4-5-6-7-8-9-15-10-11-16(20-15)12-13-17(2,18)14-19/h10-11,19H,3-9,12-14,18H2,1-2H3.
What are the key properties of 2-amino-2-methyl-4-(5-octylthiophen-2-yl)butan-1-ol?
2-amino-2-methyl-4-(5-octylthiophen-2-yl)butan-1-ol has a molecular weight of 297.51 g/mol, XLogP of 4.29, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-(5-octylthiophen-2-yl)butan-1-ol is sourced from PubChem (CID 139907975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).