1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethanamine;hydrochloride

C9H18ClN — CID 170922777

IUPAC1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethanamine;hydrochloride
SMILESCl.NCC1CCC2CCCC12
InChIInChI=1S/C9H17N.ClH/c10-6-8-5-4-7-2-1-3-9(7)8;/h7-9H,1-6,10H2;1H
InChIKeyZXVRFOOELGWSNU-UHFFFAOYSA-N
MW175.70 g/mol
LogP2.19
Rot. Bonds1

About 1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethanamine;hydrochloride

1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethanamine;hydrochloride (PubChem CID 170922777) has the molecular formula C9H18ClN and a molecular weight of 175.70 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethanamine;hydrochloride.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethanamine;hydrochloride
PubChem CID170922777
Molecular FormulaC9H18ClN
Molecular Weight175.70 g/mol
Exact Mass175.11
IUPAC Name1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethanamine;hydrochloride
SMILESCl.NCC1CCC2CCCC12
InChIInChI=1S/C9H17N.ClH/c10-6-8-5-4-7-2-1-3-9(7)8;/h7-9H,1-6,10H2;1H
InChIKeyZXVRFOOELGWSNU-UHFFFAOYSA-N
XLogP2.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.70
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethanamine
CID 22484494
[2-(4-methylcyclohexyl)cyclopentyl]methanamine
CID 81011106
[2-(4-methylcyclohexyl)cyclohexyl]methanamine
CID 81010575
[(1S,2S)-2-cyclobutylcyclopropyl]methanamine
CID 124511176
(4-cyclobutylthian-3-yl)methanamine
CID 84769832
[2-(aminomethyl)cyclobutyl]methanamine;hydrochloride
CID 175788563
1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;zirconium(4+)
CID 23230200
[(1R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]methanol
CID 130831326
(1R,4aR,8aR)-1-[[(1S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 97107678
1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene;1-(cyclohexylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 158442689
[2-(3-methylsulfonylcyclohexyl)cyclohexyl]methanamine
CID 81010799
1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;propane
CID 143787282

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethanamine;hydrochloride?
The IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethanamine;hydrochloride (CID 170922777) is 1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethanamine;hydrochloride.
What is the SMILES notation for 1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethanamine;hydrochloride?
The canonical SMILES for 1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethanamine;hydrochloride is Cl.NCC1CCC2CCCC12.
What is the InChIKey of 1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethanamine;hydrochloride?
The InChIKey is ZXVRFOOELGWSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N.ClH/c10-6-8-5-4-7-2-1-3-9(7)8;/h7-9H,1-6,10H2;1H.
What are the key properties of 1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethanamine;hydrochloride?
1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethanamine;hydrochloride has a molecular weight of 175.70 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethanamine;hydrochloride is sourced from PubChem (CID 170922777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).