(6aR,10aR)-N,N,6,6,9-pentamethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine

C23H35NO — CID 46232547

IUPAC(6aR,10aR)-N,N,6,6,9-pentamethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine
SMILESCCCCCc1cc2c(c(N(C)C)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C23H35NO/c1-7-8-9-10-17-14-20(24(5)6)22-18-13-16(2)11-12-19(18)23(3,4)25-21(22)15-17/h13-15,18-19H,7-12H2,1-6H3/t18-,19-/m1/s1
InChIKeyAGYFBALDFWJXGI-RTBURBONSA-N
MW341.54 g/mol
LogP6.10
Rot. Bonds5

About (6aR,10aR)-N,N,6,6,9-pentamethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine

(6aR,10aR)-N,N,6,6,9-pentamethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine (PubChem CID 46232547) has the molecular formula C23H35NO and a molecular weight of 341.54 g/mol. Its IUPAC name is (6aR,10aR)-N,N,6,6,9-pentamethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine.

Molecular Properties

Compound Name(6aR,10aR)-N,N,6,6,9-pentamethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine
PubChem CID46232547
Molecular FormulaC23H35NO
Molecular Weight341.54 g/mol
Exact Mass341.27
IUPAC Name(6aR,10aR)-N,N,6,6,9-pentamethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine
SMILESCCCCCc1cc2c(c(N(C)C)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C23H35NO/c1-7-8-9-10-17-14-20(24(5)6)22-18-13-16(2)11-12-19(18)23(3,4)25-21(22)15-17/h13-15,18-19H,7-12H2,1-6H3/t18-,19-/m1/s1
InChIKeyAGYFBALDFWJXGI-RTBURBONSA-N
XLogP6.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 56.10
H-Bond Donors ≤ 50
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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Related Compounds

(6aR,9R,10aR)-3-Methoxy-5,6,6,9-tetramethyl-5,6,6a,7,8,9,10,10a-octahydro-phenanthridine
CID 9881987
1-(Cyclohexylmethyl)-5-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroquinoline
CID 9999254
1-Ethyl-5-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroquinoline
CID 10063514
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-amine
CID 46232431
(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-amine
CID 46232610
N-((6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-yl)acetamide
CID 46232611
1-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-3-methylurea
CID 46232612
Ammonium, (5-hydroxycarvacryl)trimethyl-, iodide, dimethylcarbamate
CID 46019
methyl(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ylcarbamate
CID 46232433
N-((6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-yl)methanesulfonamide
CID 46232434
1-methyl-3-((6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-yl)urea
CID 46232505
N-((6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-yl)acetamide
CID 46232506

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-N,N,6,6,9-pentamethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine?
The IUPAC name of (6aR,10aR)-N,N,6,6,9-pentamethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine (CID 46232547) is (6aR,10aR)-N,N,6,6,9-pentamethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine.
What is the SMILES notation for (6aR,10aR)-N,N,6,6,9-pentamethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine?
The canonical SMILES for (6aR,10aR)-N,N,6,6,9-pentamethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine is CCCCCc1cc2c(c(N(C)C)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2.
What is the InChIKey of (6aR,10aR)-N,N,6,6,9-pentamethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine?
The InChIKey is AGYFBALDFWJXGI-RTBURBONSA-N. The full InChI is InChI=1S/C23H35NO/c1-7-8-9-10-17-14-20(24(5)6)22-18-13-16(2)11-12-19(18)23(3,4)25-21(22)15-17/h13-15,18-19H,7-12H2,1-6H3/t18-,19-/m1/s1.
What are the key properties of (6aR,10aR)-N,N,6,6,9-pentamethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine?
(6aR,10aR)-N,N,6,6,9-pentamethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine has a molecular weight of 341.54 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-N,N,6,6,9-pentamethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine is sourced from PubChem (CID 46232547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).