4-[[3-(aminomethyl)-5,5-dimethylthian-3-yl]amino]butan-1-ol

C12H26N2OS — CID 106841301

IUPAC4-[[3-(aminomethyl)-5,5-dimethylthian-3-yl]amino]butan-1-ol
SMILESCC1(C)CSCC(CN)(NCCCCO)C1
InChIInChI=1S/C12H26N2OS/c1-11(2)7-12(8-13,10-16-9-11)14-5-3-4-6-15/h14-15H,3-10,13H2,1-2H3
InChIKeyZVHCALDDUMVTFI-UHFFFAOYSA-N
MW246.42 g/mol
LogP1.21
Rot. Bonds6

About 4-[[3-(aminomethyl)-5,5-dimethylthian-3-yl]amino]butan-1-ol

4-[[3-(aminomethyl)-5,5-dimethylthian-3-yl]amino]butan-1-ol (PubChem CID 106841301) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 4-[[3-(aminomethyl)-5,5-dimethylthian-3-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[3-(aminomethyl)-5,5-dimethylthian-3-yl]amino]butan-1-ol
PubChem CID106841301
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name4-[[3-(aminomethyl)-5,5-dimethylthian-3-yl]amino]butan-1-ol
SMILESCC1(C)CSCC(CN)(NCCCCO)C1
InChIInChI=1S/C12H26N2OS/c1-11(2)7-12(8-13,10-16-9-11)14-5-3-4-6-15/h14-15H,3-10,13H2,1-2H3
InChIKeyZVHCALDDUMVTFI-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)-5,5-dimethyl-N-prop-2-enylthian-3-amine
CID 79957958
4-[[1-(aminomethyl)cyclobutyl]amino]butan-1-ol
CID 106841338
3-(aminomethyl)-N-[2-(cyclopenten-1-yl)ethyl]-5,5-dimethylthian-3-amine
CID 114153856
3-(aminomethyl)-N-(2-methoxypropyl)-5,5-dimethylthian-3-amine
CID 102697134
[3-[2-(diethylamino)ethylamino]-5,5-dimethylthian-3-yl]methanol
CID 79946833
4-[[3-(aminomethyl)-4,4-dimethylthian-3-yl]amino]butan-1-ol
CID 106841350
4-[[1-(aminomethyl)-3-methylcyclopentyl]amino]butan-1-ol
CID 106841329
4-[[1-(aminomethyl)-4-methoxycyclohexyl]amino]butan-1-ol
CID 106841176
3-[[4-(aminomethyl)-2,2-dimethyloxan-4-yl]amino]propan-1-ol
CID 65378452
4-[[3-(aminomethyl)-2,2,5,5-tetramethyloxolan-3-yl]amino]butan-1-ol
CID 106841486
3-(aminomethyl)-N-(4-chlorophenyl)-5,5-dimethylthian-3-amine
CID 79958846
N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-2,6-dimethylpiperidin-1-amine
CID 83012067

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminomethyl)-5,5-dimethylthian-3-yl]amino]butan-1-ol?
The IUPAC name of 4-[[3-(aminomethyl)-5,5-dimethylthian-3-yl]amino]butan-1-ol (CID 106841301) is 4-[[3-(aminomethyl)-5,5-dimethylthian-3-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[[3-(aminomethyl)-5,5-dimethylthian-3-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[3-(aminomethyl)-5,5-dimethylthian-3-yl]amino]butan-1-ol is CC1(C)CSCC(CN)(NCCCCO)C1.
What is the InChIKey of 4-[[3-(aminomethyl)-5,5-dimethylthian-3-yl]amino]butan-1-ol?
The InChIKey is ZVHCALDDUMVTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-11(2)7-12(8-13,10-16-9-11)14-5-3-4-6-15/h14-15H,3-10,13H2,1-2H3.
What are the key properties of 4-[[3-(aminomethyl)-5,5-dimethylthian-3-yl]amino]butan-1-ol?
4-[[3-(aminomethyl)-5,5-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)-5,5-dimethylthian-3-yl]amino]butan-1-ol is sourced from PubChem (CID 106841301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).