[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanamine

C22H33NO — CID 46232548

IUPAC[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanamine
SMILESCCCCCc1cc(CN)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C22H33NO/c1-5-6-7-8-16-12-17(14-23)21-18-11-15(2)9-10-19(18)22(3,4)24-20(21)13-16/h11-13,18-19H,5-10,14,23H2,1-4H3/t18-,19-/m1/s1
InChIKeyDTVYJVHOPLCENZ-RTBURBONSA-N
MW327.51 g/mol
LogP5.49
Rot. Bonds5

About [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanamine

[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanamine (PubChem CID 46232548) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanamine.

Molecular Properties

Compound Name[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanamine
PubChem CID46232548
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanamine
SMILESCCCCCc1cc(CN)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C22H33NO/c1-5-6-7-8-16-12-17(14-23)21-18-11-15(2)9-10-19(18)22(3,4)24-20(21)13-16/h11-13,18-19H,5-10,14,23H2,1-4H3/t18-,19-/m1/s1
InChIKeyDTVYJVHOPLCENZ-RTBURBONSA-N
XLogP5.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.51
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanamine?
The IUPAC name of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanamine (CID 46232548) is [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanamine.
What is the SMILES notation for [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanamine?
The canonical SMILES for [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanamine is CCCCCc1cc(CN)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.
What is the InChIKey of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanamine?
The InChIKey is DTVYJVHOPLCENZ-RTBURBONSA-N. The full InChI is InChI=1S/C22H33NO/c1-5-6-7-8-16-12-17(14-23)21-18-11-15(2)9-10-19(18)22(3,4)24-20(21)13-16/h11-13,18-19H,5-10,14,23H2,1-4H3/t18-,19-/m1/s1.
What are the key properties of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanamine?
[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanamine has a molecular weight of 327.51 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]methanamine is sourced from PubChem (CID 46232548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).