2-amino-2-methyl-4-[5-[(E)-6-phenylhex-1-enyl]thiophen-2-yl]butan-1-ol

C21H29NOS — CID 10132222

IUPAC2-amino-2-methyl-4-[5-[(E)-6-phenylhex-1-enyl]thiophen-2-yl]butan-1-ol
SMILESCC(N)(CO)CCc1ccc(/C=C/CCCCc2ccccc2)s1
InChIInChI=1S/C21H29NOS/c1-21(22,17-23)16-15-20-14-13-19(24-20)12-8-3-2-5-9-18-10-6-4-7-11-18/h4,6-8,10-14,23H,2-3,5,9,15-17,22H2,1H3/b12-8+
InChIKeyFSXAPHCTAYLAQP-XYOKQWHBSA-N
MW343.54 g/mol
LogP4.82
Rot. Bonds10

About 2-amino-2-methyl-4-[5-[(E)-6-phenylhex-1-enyl]thiophen-2-yl]butan-1-ol

2-amino-2-methyl-4-[5-[(E)-6-phenylhex-1-enyl]thiophen-2-yl]butan-1-ol (PubChem CID 10132222) has the molecular formula C21H29NOS and a molecular weight of 343.54 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[5-[(E)-6-phenylhex-1-enyl]thiophen-2-yl]butan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-4-[5-[(E)-6-phenylhex-1-enyl]thiophen-2-yl]butan-1-ol
PubChem CID10132222
Molecular FormulaC21H29NOS
Molecular Weight343.54 g/mol
Exact Mass343.20
IUPAC Name2-amino-2-methyl-4-[5-[(E)-6-phenylhex-1-enyl]thiophen-2-yl]butan-1-ol
SMILESCC(N)(CO)CCc1ccc(/C=C/CCCCc2ccccc2)s1
InChIInChI=1S/C21H29NOS/c1-21(22,17-23)16-15-20-14-13-19(24-20)12-8-3-2-5-9-18-10-6-4-7-11-18/h4,6-8,10-14,23H,2-3,5,9,15-17,22H2,1H3/b12-8+
InChIKeyFSXAPHCTAYLAQP-XYOKQWHBSA-N
XLogP4.82
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 54.82
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-amino-2-methyl-4-[5-(4-phenylbut-1-enyl)thiophen-2-yl]butan-1-ol
CID 85059232
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid
CID 66672517
(2R)-2-amino-2-methyl-4-[5-(5-phenylpentyl)furan-2-yl]butan-1-ol
CID 66673033
2-amino-2-methyl-4-[5-[2-(4-phenylphenyl)ethyl]thiophen-2-yl]butan-1-ol
CID 22279732
(2R)-2-amino-2-methyl-4-[1-methyl-5-(5-phenylpentyl)pyrrol-2-yl]butan-1-ol
CID 66672809
2-amino-2-methyl-4-(5-octylthiophen-2-yl)butan-1-ol
CID 139907975
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]furan-2-yl]-5-phenylpentan-1-one
CID 66672941
2-(3,3-dimethylbutyl)-5-(3-phenylpropyl)thiophene
CID 88505006
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
CID 11359833
5-(3-acetylphenyl)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]pentan-1-one
CID 22279783
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one
CID 22279678
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one
CID 11485789

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-[5-[(E)-6-phenylhex-1-enyl]thiophen-2-yl]butan-1-ol?
The IUPAC name of 2-amino-2-methyl-4-[5-[(E)-6-phenylhex-1-enyl]thiophen-2-yl]butan-1-ol (CID 10132222) is 2-amino-2-methyl-4-[5-[(E)-6-phenylhex-1-enyl]thiophen-2-yl]butan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-4-[5-[(E)-6-phenylhex-1-enyl]thiophen-2-yl]butan-1-ol?
The canonical SMILES for 2-amino-2-methyl-4-[5-[(E)-6-phenylhex-1-enyl]thiophen-2-yl]butan-1-ol is CC(N)(CO)CCc1ccc(/C=C/CCCCc2ccccc2)s1.
What is the InChIKey of 2-amino-2-methyl-4-[5-[(E)-6-phenylhex-1-enyl]thiophen-2-yl]butan-1-ol?
The InChIKey is FSXAPHCTAYLAQP-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H29NOS/c1-21(22,17-23)16-15-20-14-13-19(24-20)12-8-3-2-5-9-18-10-6-4-7-11-18/h4,6-8,10-14,23H,2-3,5,9,15-17,22H2,1H3/b12-8+.
What are the key properties of 2-amino-2-methyl-4-[5-[(E)-6-phenylhex-1-enyl]thiophen-2-yl]butan-1-ol?
2-amino-2-methyl-4-[5-[(E)-6-phenylhex-1-enyl]thiophen-2-yl]butan-1-ol has a molecular weight of 343.54 g/mol, XLogP of 4.82, 10 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-[(E)-6-phenylhex-1-enyl]thiophen-2-yl]butan-1-ol is sourced from PubChem (CID 10132222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).