4-[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]butan-1-ol

C13H21NOS — CID 115882968

IUPAC4-[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]butan-1-ol
SMILESCc1ccsc1CN(CCCCO)C1CC1
InChIInChI=1S/C13H21NOS/c1-11-6-9-16-13(11)10-14(12-4-5-12)7-2-3-8-15/h6,9,12,15H,2-5,7-8,10H2,1H3
InChIKeyCFKOCDZOUSTBIO-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.79
Rot. Bonds7

About 4-[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]butan-1-ol

4-[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]butan-1-ol (PubChem CID 115882968) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 4-[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]butan-1-ol
PubChem CID115882968
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name4-[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]butan-1-ol
SMILESCc1ccsc1CN(CCCCO)C1CC1
InChIInChI=1S/C13H21NOS/c1-11-6-9-16-13(11)10-14(12-4-5-12)7-2-3-8-15/h6,9,12,15H,2-5,7-8,10H2,1H3
InChIKeyCFKOCDZOUSTBIO-UHFFFAOYSA-N
XLogP2.79
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol
CID 115216990
3-[2-hydroxyethyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol
CID 115882869
4-[cyclopropyl(thiophen-3-ylmethyl)amino]butan-1-ol
CID 61435347
3-(3-methylthiophen-2-yl)propan-1-ol
CID 55267212
3-[cyclobutyl-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]amino]propan-1-ol
CID 102869757
6-[cyclopropyl(thiophen-3-ylmethyl)amino]hexan-1-ol
CID 103737857
2-[cyclopropyl(2-hydroxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 110899449
4-[cyclopropyl-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]amino]butan-1-ol
CID 111457014
4-[cyclopropyl(pyridin-3-ylmethyl)amino]butan-1-ol
CID 56795318
4-[cyclopropyl-[(2-methylquinolin-4-yl)methyl]amino]butan-1-ol
CID 111457060
4-[cyclopropyl-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]amino]butan-1-ol
CID 111457010
3-[[(4-hydroxycyclohexyl)-(5-hydroxypentyl)amino]methyl]phenol
CID 111434933

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]butan-1-ol?
The IUPAC name of 4-[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]butan-1-ol (CID 115882968) is 4-[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]butan-1-ol.
What is the SMILES notation for 4-[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]butan-1-ol?
The canonical SMILES for 4-[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]butan-1-ol is Cc1ccsc1CN(CCCCO)C1CC1.
What is the InChIKey of 4-[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]butan-1-ol?
The InChIKey is CFKOCDZOUSTBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-11-6-9-16-13(11)10-14(12-4-5-12)7-2-3-8-15/h6,9,12,15H,2-5,7-8,10H2,1H3.
What are the key properties of 4-[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]butan-1-ol?
4-[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]butan-1-ol has a molecular weight of 239.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]butan-1-ol is sourced from PubChem (CID 115882968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).