(2-but-2-ynyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)methanamine

C12H20N2 — CID 130597894

IUPAC(2-but-2-ynyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)methanamine
SMILESCC#CCN1CC2CCCC2(CN)C1
InChIInChI=1S/C12H20N2/c1-2-3-7-14-8-11-5-4-6-12(11,9-13)10-14/h11H,4-10,13H2,1H3
InChIKeyBZDIKRBFOKWJDK-UHFFFAOYSA-N
MW192.31 g/mol
LogP1.07
Rot. Bonds2

About (2-but-2-ynyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)methanamine

(2-but-2-ynyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)methanamine (PubChem CID 130597894) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is (2-but-2-ynyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)methanamine.

Molecular Properties

Compound Name(2-but-2-ynyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)methanamine
PubChem CID130597894
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name(2-but-2-ynyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)methanamine
SMILESCC#CCN1CC2CCCC2(CN)C1
InChIInChI=1S/C12H20N2/c1-2-3-7-14-8-11-5-4-6-12(11,9-13)10-14/h11H,4-10,13H2,1H3
InChIKeyBZDIKRBFOKWJDK-UHFFFAOYSA-N
XLogP1.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)methanamine
CID 130591816
1-[3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one
CID 130597868
1-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2,2,2-trifluoroethanone
CID 164655788
1-[(3aR,6aR)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methylbutan-2-ol
CID 126838413
(3-cyclopropyl-1-methylpiperidin-3-yl)methanamine
CID 83816076
(3R)-1-but-2-ynylpiperidin-3-amine
CID 94397315
[(1R,5R)-3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl]methanamine
CID 129498513
(3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl)methanamine
CID 121205300
2-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-N'-hydroxyethanimidamide
CID 121204365
[(3aS,6aR)-2-(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanamine
CID 138054604
(1-cyclopropylcyclooctyl)methanamine
CID 130515109
(1-benzyl-3-cyclopentylpyrrolidin-3-yl)methanamine
CID 83825709

Frequently Asked Questions

What is the IUPAC name of (2-but-2-ynyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)methanamine?
The IUPAC name of (2-but-2-ynyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)methanamine (CID 130597894) is (2-but-2-ynyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)methanamine.
What is the SMILES notation for (2-but-2-ynyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)methanamine?
The canonical SMILES for (2-but-2-ynyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)methanamine is CC#CCN1CC2CCCC2(CN)C1.
What is the InChIKey of (2-but-2-ynyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)methanamine?
The InChIKey is BZDIKRBFOKWJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-2-3-7-14-8-11-5-4-6-12(11,9-13)10-14/h11H,4-10,13H2,1H3.
What are the key properties of (2-but-2-ynyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)methanamine?
(2-but-2-ynyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)methanamine has a molecular weight of 192.31 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-but-2-ynyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)methanamine is sourced from PubChem (CID 130597894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).