1-(5-chlorothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol

C13H22ClNOS — CID 66002664

IUPAC1-(5-chlorothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
SMILESCC(C)CNCCC(C)(O)Cc1ccc(Cl)s1
InChIInChI=1S/C13H22ClNOS/c1-10(2)9-15-7-6-13(3,16)8-11-4-5-12(14)17-11/h4-5,10,15-16H,6-9H2,1-3H3
InChIKeyLIERZPKAZSWGME-UHFFFAOYSA-N
MW275.84 g/mol
LogP3.33
Rot. Bonds7

About 1-(5-chlorothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol

1-(5-chlorothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol (PubChem CID 66002664) has the molecular formula C13H22ClNOS and a molecular weight of 275.84 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
PubChem CID66002664
Molecular FormulaC13H22ClNOS
Molecular Weight275.84 g/mol
Exact Mass275.11
IUPAC Name1-(5-chlorothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
SMILESCC(C)CNCCC(C)(O)Cc1ccc(Cl)s1
InChIInChI=1S/C13H22ClNOS/c1-10(2)9-15-7-6-13(3,16)8-11-4-5-12(14)17-11/h4-5,10,15-16H,6-9H2,1-3H3
InChIKeyLIERZPKAZSWGME-UHFFFAOYSA-N
XLogP3.33
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.84
LogP ≤ 53.33
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

4-(5-chlorothiophen-2-yl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81034530
1-(5-bromothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 66002474
1-(5-chlorothiophen-2-yl)-2-methylheptan-2-ol
CID 80557726
2-methyl-4-(2-methylpropylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 66002862
N-[(5-chlorothiophen-2-yl)methyl]-N,2,2-trimethyl-N'-(2-methylpropyl)propane-1,3-diamine
CID 62256088
5-(5-chlorothiophen-2-yl)-N-(2-methylpropyl)pent-3-en-1-amine
CID 79598400
1-(3-fluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 66000874
1-(2,4-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 66001676
1-(3-bromo-4-methoxyphenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 66001084
3-methyl-1-(2-methylpropylamino)-5-phenylpentan-3-ol
CID 66003057
1-(3-bromo-2,6-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 106273662
4-(5-chlorothiophen-2-yl)-2-methylbutan-2-ol
CID 82126271

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol (CID 66002664) is 1-(5-chlorothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol is CC(C)CNCCC(C)(O)Cc1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol?
The InChIKey is LIERZPKAZSWGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNOS/c1-10(2)9-15-7-6-13(3,16)8-11-4-5-12(14)17-11/h4-5,10,15-16H,6-9H2,1-3H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol?
1-(5-chlorothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol has a molecular weight of 275.84 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol is sourced from PubChem (CID 66002664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).