(3R,4aR,9aS)-3,9,9-trimethyl-10-prop-2-ynyl-1,2,3,4,4a,9a-hexahydroacridine

C19H25N — CID 132571601

IUPAC(3R,4aR,9aS)-3,9,9-trimethyl-10-prop-2-ynyl-1,2,3,4,4a,9a-hexahydroacridine
SMILESC#CCN1c2ccccc2C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]21
InChIInChI=1S/C19H25N/c1-5-12-20-17-9-7-6-8-15(17)19(3,4)16-11-10-14(2)13-18(16)20/h1,6-9,14,16,18H,10-13H2,2-4H3/t14-,16-,18-/m1/s1
InChIKeyKKDBUHQBLQUQTG-QGPMSJSTSA-N
MW267.42 g/mol
LogP4.22
Rot. Bonds1

About (3R,4aR,9aS)-3,9,9-trimethyl-10-prop-2-ynyl-1,2,3,4,4a,9a-hexahydroacridine

(3R,4aR,9aS)-3,9,9-trimethyl-10-prop-2-ynyl-1,2,3,4,4a,9a-hexahydroacridine (PubChem CID 132571601) has the molecular formula C19H25N and a molecular weight of 267.42 g/mol. Its IUPAC name is (3R,4aR,9aS)-3,9,9-trimethyl-10-prop-2-ynyl-1,2,3,4,4a,9a-hexahydroacridine.

Molecular Properties

Compound Name(3R,4aR,9aS)-3,9,9-trimethyl-10-prop-2-ynyl-1,2,3,4,4a,9a-hexahydroacridine
PubChem CID132571601
Molecular FormulaC19H25N
Molecular Weight267.42 g/mol
Exact Mass267.20
IUPAC Name(3R,4aR,9aS)-3,9,9-trimethyl-10-prop-2-ynyl-1,2,3,4,4a,9a-hexahydroacridine
SMILESC#CCN1c2ccccc2C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]21
InChIInChI=1S/C19H25N/c1-5-12-20-17-9-7-6-8-15(17)19(3,4)16-11-10-14(2)13-18(16)20/h1,6-9,14,16,18H,10-13H2,2-4H3/t14-,16-,18-/m1/s1
InChIKeyKKDBUHQBLQUQTG-QGPMSJSTSA-N
XLogP4.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,9aS)-3,9,9-trimethyl-10-prop-2-ynyl-1,2,3,4,4a,9a-hexahydroacridine?
The IUPAC name of (3R,4aR,9aS)-3,9,9-trimethyl-10-prop-2-ynyl-1,2,3,4,4a,9a-hexahydroacridine (CID 132571601) is (3R,4aR,9aS)-3,9,9-trimethyl-10-prop-2-ynyl-1,2,3,4,4a,9a-hexahydroacridine.
What is the SMILES notation for (3R,4aR,9aS)-3,9,9-trimethyl-10-prop-2-ynyl-1,2,3,4,4a,9a-hexahydroacridine?
The canonical SMILES for (3R,4aR,9aS)-3,9,9-trimethyl-10-prop-2-ynyl-1,2,3,4,4a,9a-hexahydroacridine is C#CCN1c2ccccc2C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]21.
What is the InChIKey of (3R,4aR,9aS)-3,9,9-trimethyl-10-prop-2-ynyl-1,2,3,4,4a,9a-hexahydroacridine?
The InChIKey is KKDBUHQBLQUQTG-QGPMSJSTSA-N. The full InChI is InChI=1S/C19H25N/c1-5-12-20-17-9-7-6-8-15(17)19(3,4)16-11-10-14(2)13-18(16)20/h1,6-9,14,16,18H,10-13H2,2-4H3/t14-,16-,18-/m1/s1.
What are the key properties of (3R,4aR,9aS)-3,9,9-trimethyl-10-prop-2-ynyl-1,2,3,4,4a,9a-hexahydroacridine?
(3R,4aR,9aS)-3,9,9-trimethyl-10-prop-2-ynyl-1,2,3,4,4a,9a-hexahydroacridine has a molecular weight of 267.42 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,9aS)-3,9,9-trimethyl-10-prop-2-ynyl-1,2,3,4,4a,9a-hexahydroacridine is sourced from PubChem (CID 132571601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).