(9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine

C15H22N2 — CID 167309276

IUPAC(9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
SMILESCN1Cc2cc(N)cc3c2[C@@H](CCC3(C)C)C1
InChIInChI=1S/C15H22N2/c1-15(2)5-4-10-8-17(3)9-11-6-12(16)7-13(15)14(10)11/h6-7,10H,4-5,8-9,16H2,1-3H3/t10-/m0/s1
InChIKeyNLSQRRXEMMKTRK-JTQLQIEISA-N
MW230.35 g/mol
LogP2.87
Rot. Bonds

About (9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine

(9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine (PubChem CID 167309276) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is (9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine.

Molecular Properties

Compound Name(9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
PubChem CID167309276
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name(9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
SMILESCN1Cc2cc(N)cc3c2[C@@H](CCC3(C)C)C1
InChIInChI=1S/C15H22N2/c1-15(2)5-4-10-8-17(3)9-11-6-12(16)7-13(15)14(10)11/h6-7,10H,4-5,8-9,16H2,1-3H3/t10-/m0/s1
InChIKeyNLSQRRXEMMKTRK-JTQLQIEISA-N
XLogP2.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine with MolForge

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Related Compounds

(9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine
CID 167309314
(9aS)-8,8-difluoro-2-methyl-3,7,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
CID 167309329
7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-amine
CID 167309053
9,9-difluoro-2-methyl-3,7,8,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
CID 167309269
(9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine
CID 167309321
2-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-4,8-diamine
CID 167309208
11-methylspiro[11-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-triene-13,1'-cyclopropane]-7-amine
CID 167309089
8-[(3aS)-8-amino-1,2-dimethyl-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-yl]-2-methylspiro[7,8,9,9a-tetrahydro-3H-benzo[de]isoquinoline-1,1'-cyclopropane]-5-amine
CID 167309322
10-tert-butyl-6-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene
CID 171606142
(9aR)-2-propan-2-yl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine
CID 167309199
2,2,6,6-tetramethyl-1,7,8,8a-tetrahydroacenaphthylene-4-carbaldehyde
CID 89332701
7-tert-butyl-3-methyl-10-thia-3-azatricyclo[7.5.1.05,15]pentadeca-5(15),6,8-triene
CID 171605894

Frequently Asked Questions

What is the IUPAC name of (9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine?
The IUPAC name of (9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine (CID 167309276) is (9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine.
What is the SMILES notation for (9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine?
The canonical SMILES for (9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine is CN1Cc2cc(N)cc3c2[C@@H](CCC3(C)C)C1.
What is the InChIKey of (9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine?
The InChIKey is NLSQRRXEMMKTRK-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22N2/c1-15(2)5-4-10-8-17(3)9-11-6-12(16)7-13(15)14(10)11/h6-7,10H,4-5,8-9,16H2,1-3H3/t10-/m0/s1.
What are the key properties of (9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine?
(9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine has a molecular weight of 230.35 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine is sourced from PubChem (CID 167309276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).