(9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine

C15H20N2 — CID 167309314

IUPAC(9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine
SMILESCN1Cc2cc(N)cc3c2[C@H](C1)CC1(CC1)C3
InChIInChI=1S/C15H20N2/c1-17-8-11-5-13(16)4-10-6-15(2-3-15)7-12(9-17)14(10)11/h4-5,12H,2-3,6-9,16H2,1H3/t12-/m0/s1
InChIKeyQTWIVJSFEPEKTN-LBPRGKRZSA-N
MW228.34 g/mol
LogP2.52
Rot. Bonds

About (9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine

(9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine (PubChem CID 167309314) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is (9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine.

Molecular Properties

Compound Name(9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine
PubChem CID167309314
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name(9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine
SMILESCN1Cc2cc(N)cc3c2[C@H](C1)CC1(CC1)C3
InChIInChI=1S/C15H20N2/c1-17-8-11-5-13(16)4-10-6-15(2-3-15)7-12(9-17)14(10)11/h4-5,12H,2-3,6-9,16H2,1H3/t12-/m0/s1
InChIKeyQTWIVJSFEPEKTN-LBPRGKRZSA-N
XLogP2.52
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine with MolForge

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Related Compounds

(9aS)-8,8-difluoro-2-methyl-3,7,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
CID 167309329
(9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
CID 167309276
7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-amine
CID 167309053
1-(11-amino-7-methyl-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-yl)ethanone
CID 167308820
9,9-difluoro-2-methyl-3,7,8,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
CID 167309269
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
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
(9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine
CID 167309321
8-tert-butyl-2-methyl-1,3,3a,4-tetrahydrobenzo[de]isoquinoline
CID 171606023
(3aS)-8-tert-butyl-2-methylspiro[3,3a,5,6-tetrahydro-1H-benzo[de]isoquinoline-4,1'-cyclopropane]
CID 171605723

Frequently Asked Questions

What is the IUPAC name of (9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine?
The IUPAC name of (9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine (CID 167309314) is (9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine.
What is the SMILES notation for (9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine?
The canonical SMILES for (9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine is CN1Cc2cc(N)cc3c2[C@H](C1)CC1(CC1)C3.
What is the InChIKey of (9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine?
The InChIKey is QTWIVJSFEPEKTN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N2/c1-17-8-11-5-13(16)4-10-6-15(2-3-15)7-12(9-17)14(10)11/h4-5,12H,2-3,6-9,16H2,1H3/t12-/m0/s1.
What are the key properties of (9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine?
(9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine has a molecular weight of 228.34 g/mol, XLogP of 2.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine is sourced from PubChem (CID 167309314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).