3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylsulfanylbutan-1-ol

C13H25NOS — CID 104694028

IUPAC3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCC1CC2CCC1C2
InChIInChI=1S/C13H25NOS/c1-9(13(8-15)16-2)14-7-12-6-10-3-4-11(12)5-10/h9-15H,3-8H2,1-2H3
InChIKeyIPEPCPJMKACUHQ-UHFFFAOYSA-N
MW243.42 g/mol
LogP2.12
Rot. Bonds6

About 3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylsulfanylbutan-1-ol

3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylsulfanylbutan-1-ol (PubChem CID 104694028) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylsulfanylbutan-1-ol
PubChem CID104694028
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC Name3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCC1CC2CCC1C2
InChIInChI=1S/C13H25NOS/c1-9(13(8-15)16-2)14-7-12-6-10-3-4-11(12)5-10/h9-15H,3-8H2,1-2H3
InChIKeyIPEPCPJMKACUHQ-UHFFFAOYSA-N
XLogP2.12
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylsulfanylbutan-2-amine
CID 104694116
2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82938569
(1R)-N-(2-bicyclo[2.2.1]heptanylmethyl)-1-cyclohexylethanamine
CID 81385495
2-(2-bicyclo[2.2.1]heptanylmethylamino)-N'-hydroxypropanimidamide
CID 77027648
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methylhexan-2-amine
CID 79552439
2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1-N,1-N-diethylpropane-1,2-diamine
CID 79555022
N-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylsulfinylpropan-2-amine
CID 104694131
N-(2-bicyclo[2.2.1]heptanylmethyl)octan-2-amine
CID 55232030
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloropropanamide
CID 63683466
2-(2-bicyclo[2.2.1]heptanylmethylamino)-N-(3-methylbutan-2-yl)acetamide
CID 63683659
N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]propan-2-amine
CID 43163798
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(2-methylpropyl)thiourea
CID 115602002

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylsulfanylbutan-1-ol (CID 104694028) is 3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NCC1CC2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylsulfanylbutan-1-ol?
The InChIKey is IPEPCPJMKACUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-9(13(8-15)16-2)14-7-12-6-10-3-4-11(12)5-10/h9-15H,3-8H2,1-2H3.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylsulfanylbutan-1-ol?
3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylsulfanylbutan-1-ol has a molecular weight of 243.42 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 104694028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).