2-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-4,8-diamine

C13H19N3 — CID 167309208

IUPAC2-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-4,8-diamine
SMILESCN1Cc2cc(N)cc3c2C(C1)C(N)CC3
InChIInChI=1S/C13H19N3/c1-16-6-9-5-10(14)4-8-2-3-12(15)11(7-16)13(8)9/h4-5,11-12H,2-3,6-7,14-15H2,1H3
InChIKeyJJQCITYKELTSMQ-UHFFFAOYSA-N
MW217.32 g/mol
LogP1.07
Rot. Bonds

About 2-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-4,8-diamine

2-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-4,8-diamine (PubChem CID 167309208) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 2-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-4,8-diamine.

Molecular Properties

Compound Name2-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-4,8-diamine
PubChem CID167309208
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name2-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-4,8-diamine
SMILESCN1Cc2cc(N)cc3c2C(C1)C(N)CC3
InChIInChI=1S/C13H19N3/c1-16-6-9-5-10(14)4-8-2-3-12(15)11(7-16)13(8)9/h4-5,11-12H,2-3,6-7,14-15H2,1H3
InChIKeyJJQCITYKELTSMQ-UHFFFAOYSA-N
XLogP1.07
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9,9-difluoro-2-methyl-3,7,8,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
CID 167309269
(9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
CID 167309276
11-methylspiro[11-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-triene-13,1'-cyclopropane]-7-amine
CID 167309089
7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-amine
CID 167309053
10-tert-butyl-6-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene
CID 171606142
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
(9aS)-8,8-difluoro-2-methyl-3,7,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
CID 167309329
(9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine
CID 167309314
(9aR)-2-propan-2-yl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine
CID 167309199
5-(cyclopropylmethoxy)-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 167201751
5-cyclopropyloxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 167201747
(9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine
CID 167309321

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-4,8-diamine?
The IUPAC name of 2-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-4,8-diamine (CID 167309208) is 2-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-4,8-diamine.
What is the SMILES notation for 2-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-4,8-diamine?
The canonical SMILES for 2-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-4,8-diamine is CN1Cc2cc(N)cc3c2C(C1)C(N)CC3.
What is the InChIKey of 2-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-4,8-diamine?
The InChIKey is JJQCITYKELTSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-16-6-9-5-10(14)4-8-2-3-12(15)11(7-16)13(8)9/h4-5,11-12H,2-3,6-7,14-15H2,1H3.
What are the key properties of 2-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-4,8-diamine?
2-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-4,8-diamine has a molecular weight of 217.32 g/mol, XLogP of 1.07, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-4,8-diamine is sourced from PubChem (CID 167309208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).