4-(2-methylpropylamino)-2-(5-methylthiophen-2-yl)butan-2-ol

C13H23NOS — CID 66003863

IUPAC4-(2-methylpropylamino)-2-(5-methylthiophen-2-yl)butan-2-ol
SMILESCc1ccc(C(C)(O)CCNCC(C)C)s1
InChIInChI=1S/C13H23NOS/c1-10(2)9-14-8-7-13(4,15)12-6-5-11(3)16-12/h5-6,10,14-15H,7-9H2,1-4H3
InChIKeyBNFZJQJVAKZLEU-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.90
Rot. Bonds6

About 4-(2-methylpropylamino)-2-(5-methylthiophen-2-yl)butan-2-ol

4-(2-methylpropylamino)-2-(5-methylthiophen-2-yl)butan-2-ol (PubChem CID 66003863) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is 4-(2-methylpropylamino)-2-(5-methylthiophen-2-yl)butan-2-ol.

Molecular Properties

Compound Name4-(2-methylpropylamino)-2-(5-methylthiophen-2-yl)butan-2-ol
PubChem CID66003863
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name4-(2-methylpropylamino)-2-(5-methylthiophen-2-yl)butan-2-ol
SMILESCc1ccc(C(C)(O)CCNCC(C)C)s1
InChIInChI=1S/C13H23NOS/c1-10(2)9-14-8-7-13(4,15)12-6-5-11(3)16-12/h5-6,10,14-15H,7-9H2,1-4H3
InChIKeyBNFZJQJVAKZLEU-UHFFFAOYSA-N
XLogP2.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.90
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-methylthiophen-2-yl)hexan-2-ol
CID 114910500
2-(4-ethoxyphenyl)-4-(2-methylpropylamino)butan-2-ol
CID 66003253
2-(2-methoxy-5-methylphenyl)-4-(2-methylpropylamino)butan-2-ol
CID 66003662
4-(2-methylpropylamino)-2-pyridin-3-ylbutan-2-ol
CID 66002674
2-(2-methoxyphenyl)-4-(2-methylpropylamino)butan-2-ol
CID 66002279
4-(2-methylpropylamino)-2-quinolin-8-ylbutan-2-ol
CID 81221214
2-(2-ethoxyphenyl)-4-(2-methylpropylamino)butan-2-ol
CID 66003668
2-(3-methoxyphenyl)-4-(2-methylpropylamino)butan-2-ol
CID 66002281
2-(cyclohexen-1-yl)-4-(2-methylpropylamino)butan-2-ol
CID 106654920
2-(2,3-dihydro-1-benzofuran-5-yl)-4-(2-methylpropylamino)butan-2-ol
CID 104545017
4-(2-methylpropylamino)-2-(3-propylphenyl)butan-2-ol
CID 116546296
1-(5-bromothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 66002474

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropylamino)-2-(5-methylthiophen-2-yl)butan-2-ol?
The IUPAC name of 4-(2-methylpropylamino)-2-(5-methylthiophen-2-yl)butan-2-ol (CID 66003863) is 4-(2-methylpropylamino)-2-(5-methylthiophen-2-yl)butan-2-ol.
What is the SMILES notation for 4-(2-methylpropylamino)-2-(5-methylthiophen-2-yl)butan-2-ol?
The canonical SMILES for 4-(2-methylpropylamino)-2-(5-methylthiophen-2-yl)butan-2-ol is Cc1ccc(C(C)(O)CCNCC(C)C)s1.
What is the InChIKey of 4-(2-methylpropylamino)-2-(5-methylthiophen-2-yl)butan-2-ol?
The InChIKey is BNFZJQJVAKZLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c1-10(2)9-14-8-7-13(4,15)12-6-5-11(3)16-12/h5-6,10,14-15H,7-9H2,1-4H3.
What are the key properties of 4-(2-methylpropylamino)-2-(5-methylthiophen-2-yl)butan-2-ol?
4-(2-methylpropylamino)-2-(5-methylthiophen-2-yl)butan-2-ol has a molecular weight of 241.40 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylamino)-2-(5-methylthiophen-2-yl)butan-2-ol is sourced from PubChem (CID 66003863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).