4-[[3-(aminomethyl)-4,4-dimethylthian-3-yl]amino]butan-1-ol

C12H26N2OS — CID 106841350

IUPAC4-[[3-(aminomethyl)-4,4-dimethylthian-3-yl]amino]butan-1-ol
SMILESCC1(C)CCSCC1(CN)NCCCCO
InChIInChI=1S/C12H26N2OS/c1-11(2)5-8-16-10-12(11,9-13)14-6-3-4-7-15/h14-15H,3-10,13H2,1-2H3
InChIKeyGWWQDPRETUGRJC-UHFFFAOYSA-N
MW246.42 g/mol
LogP1.21
Rot. Bonds6

About 4-[[3-(aminomethyl)-4,4-dimethylthian-3-yl]amino]butan-1-ol

4-[[3-(aminomethyl)-4,4-dimethylthian-3-yl]amino]butan-1-ol (PubChem CID 106841350) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 4-[[3-(aminomethyl)-4,4-dimethylthian-3-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[3-(aminomethyl)-4,4-dimethylthian-3-yl]amino]butan-1-ol
PubChem CID106841350
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name4-[[3-(aminomethyl)-4,4-dimethylthian-3-yl]amino]butan-1-ol
SMILESCC1(C)CCSCC1(CN)NCCCCO
InChIInChI=1S/C12H26N2OS/c1-11(2)5-8-16-10-12(11,9-13)14-6-3-4-7-15/h14-15H,3-10,13H2,1-2H3
InChIKeyGWWQDPRETUGRJC-UHFFFAOYSA-N
XLogP1.21
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-N-(2,2-dicyclopropylethyl)-4,4-dimethylthian-3-amine
CID 79948397
3-[[1-(aminomethyl)-2,2-dimethylcyclohexyl]amino]propan-1-ol
CID 79847478
4-[[3-(aminomethyl)-2,2,5,5-tetramethyloxolan-3-yl]amino]butan-1-ol
CID 106841486
4-[[3-(aminomethyl)-5,5-dimethylthian-3-yl]amino]butan-1-ol
CID 106841301
6-[(1-ethylcyclobutyl)amino]hexan-1-ol
CID 107703649
4-[[1-(aminomethyl)cyclobutyl]amino]butan-1-ol
CID 106841338
4-[[1-(aminomethyl)-3-methylcyclopentyl]amino]butan-1-ol
CID 106841329
3-(aminomethyl)-N-(4-methoxyphenyl)-4,4-dimethylthian-3-amine
CID 79947900
[3-(cyclohexylamino)-4,4-dimethylthian-3-yl]methanol
CID 79956348
4-(aminomethyl)-3,3-dimethylthian-4-ol
CID 83906129
3-(ethylamino)-4,4-dimethylthiane-3-carboxamide
CID 79947906
2-[3-(1-aminopropyl)-4,4-dimethylthian-3-yl]ethanol
CID 79955381

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminomethyl)-4,4-dimethylthian-3-yl]amino]butan-1-ol?
The IUPAC name of 4-[[3-(aminomethyl)-4,4-dimethylthian-3-yl]amino]butan-1-ol (CID 106841350) is 4-[[3-(aminomethyl)-4,4-dimethylthian-3-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[[3-(aminomethyl)-4,4-dimethylthian-3-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[3-(aminomethyl)-4,4-dimethylthian-3-yl]amino]butan-1-ol is CC1(C)CCSCC1(CN)NCCCCO.
What is the InChIKey of 4-[[3-(aminomethyl)-4,4-dimethylthian-3-yl]amino]butan-1-ol?
The InChIKey is GWWQDPRETUGRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-11(2)5-8-16-10-12(11,9-13)14-6-3-4-7-15/h14-15H,3-10,13H2,1-2H3.
What are the key properties of 4-[[3-(aminomethyl)-4,4-dimethylthian-3-yl]amino]butan-1-ol?
4-[[3-(aminomethyl)-4,4-dimethylthian-3-yl]amino]butan-1-ol has a molecular weight of 246.42 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(aminomethyl)-4,4-dimethylthian-3-yl]amino]butan-1-ol is sourced from PubChem (CID 106841350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).