2-(1-propyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-4-yl)ethanamine

C18H35N — CID 134174348

IUPAC2-(1-propyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-4-yl)ethanamine
SMILESCCCC1CCC(CCN)C2CCCCCCCC12
InChIInChI=1S/C18H35N/c1-2-8-15-11-12-16(13-14-19)18-10-7-5-3-4-6-9-17(15)18/h15-18H,2-14,19H2,1H3
InChIKeyWGNHSIKBDZUVGF-UHFFFAOYSA-N
MW265.48 g/mol
LogP5.14
Rot. Bonds4

About 2-(1-propyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-4-yl)ethanamine

2-(1-propyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-4-yl)ethanamine (PubChem CID 134174348) has the molecular formula C18H35N and a molecular weight of 265.48 g/mol. Its IUPAC name is 2-(1-propyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-4-yl)ethanamine.

Molecular Properties

Compound Name2-(1-propyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-4-yl)ethanamine
PubChem CID134174348
Molecular FormulaC18H35N
Molecular Weight265.48 g/mol
Exact Mass265.28
IUPAC Name2-(1-propyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-4-yl)ethanamine
SMILESCCCC1CCC(CCN)C2CCCCCCCC12
InChIInChI=1S/C18H35N/c1-2-8-15-11-12-16(13-14-19)18-10-7-5-3-4-6-9-17(15)18/h15-18H,2-14,19H2,1H3
InChIKeyWGNHSIKBDZUVGF-UHFFFAOYSA-N
XLogP5.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.48
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(1-propyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-4-yl)ethanamine?
The IUPAC name of 2-(1-propyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-4-yl)ethanamine (CID 134174348) is 2-(1-propyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-4-yl)ethanamine.
What is the SMILES notation for 2-(1-propyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-4-yl)ethanamine?
The canonical SMILES for 2-(1-propyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-4-yl)ethanamine is CCCC1CCC(CCN)C2CCCCCCCC12.
What is the InChIKey of 2-(1-propyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-4-yl)ethanamine?
The InChIKey is WGNHSIKBDZUVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N/c1-2-8-15-11-12-16(13-14-19)18-10-7-5-3-4-6-9-17(15)18/h15-18H,2-14,19H2,1H3.
What are the key properties of 2-(1-propyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-4-yl)ethanamine?
2-(1-propyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-4-yl)ethanamine has a molecular weight of 265.48 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-4-yl)ethanamine is sourced from PubChem (CID 134174348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).