[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)thian-4-yl]methanamine

C14H27N3S — CID 79175214

IUPAC[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)thian-4-yl]methanamine
SMILESCN1C2CCC1CN(C1(CN)CCSCC1)CC2
InChIInChI=1S/C14H27N3S/c1-16-12-2-3-13(16)10-17(7-4-12)14(11-15)5-8-18-9-6-14/h12-13H,2-11,15H2,1H3
InChIKeyKPTWACLQMQGVRF-UHFFFAOYSA-N
MW269.46 g/mol
LogP1.38
Rot. Bonds2

About [4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)thian-4-yl]methanamine

[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)thian-4-yl]methanamine (PubChem CID 79175214) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is [4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)thian-4-yl]methanamine.

Molecular Properties

Compound Name[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)thian-4-yl]methanamine
PubChem CID79175214
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC Name[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)thian-4-yl]methanamine
SMILESCN1C2CCC1CN(C1(CN)CCSCC1)CC2
InChIInChI=1S/C14H27N3S/c1-16-12-2-3-13(16)10-17(7-4-12)14(11-15)5-8-18-9-6-14/h12-13H,2-11,15H2,1H3
InChIKeyKPTWACLQMQGVRF-UHFFFAOYSA-N
XLogP1.38
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)thiolan-3-yl]methanamine
CID 79175489
[3-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)cyclobutyl]methanamine
CID 103563041
[1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-propan-2-ylcyclobutyl]methanamine
CID 103563040
[5-methyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)thiolan-3-yl]methanamine
CID 79949642
[3-cyclopropyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)cyclohexyl]methanamine
CID 79166206
[4-(4,4-dimethylpiperidin-1-yl)thian-4-yl]methanamine
CID 62938084
[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)thian-4-yl]methanamine
CID 115559326
[4-(3-methoxyazetidin-1-yl)thian-4-yl]methanamine
CID 130546873
[1-(3-piperidin-1-ylpyrrolidin-1-yl)cyclopropyl]methanamine
CID 106661223
[3-(3-methoxypyrrolidin-1-yl)thiolan-3-yl]methanamine
CID 103531486
[1-(3-morpholin-4-ylpyrrolidin-1-yl)cyclobutyl]methanamine
CID 79521433
[2,4,4-trimethyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)cyclopentyl]methanamine
CID 106663212

Frequently Asked Questions

What is the IUPAC name of [4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)thian-4-yl]methanamine?
The IUPAC name of [4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)thian-4-yl]methanamine (CID 79175214) is [4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)thian-4-yl]methanamine.
What is the SMILES notation for [4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)thian-4-yl]methanamine?
The canonical SMILES for [4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)thian-4-yl]methanamine is CN1C2CCC1CN(C1(CN)CCSCC1)CC2.
What is the InChIKey of [4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)thian-4-yl]methanamine?
The InChIKey is KPTWACLQMQGVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-16-12-2-3-13(16)10-17(7-4-12)14(11-15)5-8-18-9-6-14/h12-13H,2-11,15H2,1H3.
What are the key properties of [4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)thian-4-yl]methanamine?
[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)thian-4-yl]methanamine has a molecular weight of 269.46 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)thian-4-yl]methanamine is sourced from PubChem (CID 79175214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).