6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-amine

C21H31NO — CID 90673856

IUPAC6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-amine
SMILESCCCCCc1cc(N)c2c(c1)OC(C)(C)C1=C2CC(C)CC1
InChIInChI=1S/C21H31NO/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h12-14H,5-11,22H2,1-4H3
InChIKeySGGWYTSWKPDCSZ-UHFFFAOYSA-N
MW313.49 g/mol
LogP5.75
Rot. Bonds4

About 6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-amine

6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-amine (PubChem CID 90673856) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is 6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-amine.

Molecular Properties

Compound Name6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-amine
PubChem CID90673856
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-amine
SMILESCCCCCc1cc(N)c2c(c1)OC(C)(C)C1=C2CC(C)CC1
InChIInChI=1S/C21H31NO/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h12-14H,5-11,22H2,1-4H3
InChIKeySGGWYTSWKPDCSZ-UHFFFAOYSA-N
XLogP5.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-amine
CID 89944059
4-{[5-Methyl-2-(propan-2-yl)phenoxy]methyl}aniline
CID 721780
(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
N-((6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-yl)methanesulfonamide
CID 46232638
(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-amine
CID 42637732
(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-amine
CID 25208500
(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-amine
CID 42637734
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
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 6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-amine?
The IUPAC name of 6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-amine (CID 90673856) is 6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-amine.
What is the SMILES notation for 6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-amine?
The canonical SMILES for 6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-amine is CCCCCc1cc(N)c2c(c1)OC(C)(C)C1=C2CC(C)CC1.
What is the InChIKey of 6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-amine?
The InChIKey is SGGWYTSWKPDCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h12-14H,5-11,22H2,1-4H3.
What are the key properties of 6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-amine?
6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-amine has a molecular weight of 313.49 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-amine is sourced from PubChem (CID 90673856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).