ethane;(11Z)-5-methyl-6H-benzo[c][1]benzazocine-11,12-diamine

C20H29N3 — CID 155741393

IUPACethane;(11Z)-5-methyl-6H-benzo[c][1]benzazocine-11,12-diamine
SMILESCC.CC.CN1Cc2ccccc2/C(N)=C(/N)c2ccccc21
InChIInChI=1S/C16H17N3.2C2H6/c1-19-10-11-6-2-3-7-12(11)15(17)16(18)13-8-4-5-9-14(13)19;2*1-2/h2-9H,10,17-18H2,1H3;2*1-2H3/b16-15-;;
InChIKeyNLDRUVVXFNCCAE-NDXGFPCWSA-N
MW311.47 g/mol
LogP4.43
Rot. Bonds

About ethane;(11Z)-5-methyl-6H-benzo[c][1]benzazocine-11,12-diamine

ethane;(11Z)-5-methyl-6H-benzo[c][1]benzazocine-11,12-diamine (PubChem CID 155741393) has the molecular formula C20H29N3 and a molecular weight of 311.47 g/mol. Its IUPAC name is ethane;(11Z)-5-methyl-6H-benzo[c][1]benzazocine-11,12-diamine.

Molecular Properties

Compound Nameethane;(11Z)-5-methyl-6H-benzo[c][1]benzazocine-11,12-diamine
PubChem CID155741393
Molecular FormulaC20H29N3
Molecular Weight311.47 g/mol
Exact Mass311.24
IUPAC Nameethane;(11Z)-5-methyl-6H-benzo[c][1]benzazocine-11,12-diamine
SMILESCC.CC.CN1Cc2ccccc2/C(N)=C(/N)c2ccccc21
InChIInChI=1S/C16H17N3.2C2H6/c1-19-10-11-6-2-3-7-12(11)15(17)16(18)13-8-4-5-9-14(13)19;2*1-2/h2-9H,10,17-18H2,1H3;2*1-2H3/b16-15-;;
InChIKeyNLDRUVVXFNCCAE-NDXGFPCWSA-N
XLogP4.43
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(11Z)-11-[amino(phosphanyl)amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane
CID 144590175
3,11-dimethyl-3,11-diazatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaene;ethane
CID 142452538
14-methyl-14-azatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),8,10,12,16,18-heptaene
CID 171814428
2,5-dimethyl-6H-phenanthridine
CID 58184346
5-methyl-6,11-dihydrobenzo[c][1]benzazocin-12-one
CID 56958885
(11E)-11-(aminodiazenyl)-12-ethyl-5-methyl-6H-benzo[c][1]benzazocine;ethane
CID 176713426
1-methyl-2H-indol-3-one
CID 10125067
5-methyl-6H-phenanthridin-3-ol
CID 21303886
ethane;2-methyl-3H-isoindol-1-one;propane
CID 171626915
5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;propane
CID 153397893
(3Z)-N,N-dimethyl-3-(5-methyl-6H-benzo[c][1]benzazepin-11-ylidene)propan-1-amine
CID 10062940
5-methyl-11-oxo-6H-benzo[c][1]benzazepine-2-carbaldehyde
CID 71440334

Frequently Asked Questions

What is the IUPAC name of ethane;(11Z)-5-methyl-6H-benzo[c][1]benzazocine-11,12-diamine?
The IUPAC name of ethane;(11Z)-5-methyl-6H-benzo[c][1]benzazocine-11,12-diamine (CID 155741393) is ethane;(11Z)-5-methyl-6H-benzo[c][1]benzazocine-11,12-diamine.
What is the SMILES notation for ethane;(11Z)-5-methyl-6H-benzo[c][1]benzazocine-11,12-diamine?
The canonical SMILES for ethane;(11Z)-5-methyl-6H-benzo[c][1]benzazocine-11,12-diamine is CC.CC.CN1Cc2ccccc2/C(N)=C(/N)c2ccccc21.
What is the InChIKey of ethane;(11Z)-5-methyl-6H-benzo[c][1]benzazocine-11,12-diamine?
The InChIKey is NLDRUVVXFNCCAE-NDXGFPCWSA-N. The full InChI is InChI=1S/C16H17N3.2C2H6/c1-19-10-11-6-2-3-7-12(11)15(17)16(18)13-8-4-5-9-14(13)19;2*1-2/h2-9H,10,17-18H2,1H3;2*1-2H3/b16-15-;;.
What are the key properties of ethane;(11Z)-5-methyl-6H-benzo[c][1]benzazocine-11,12-diamine?
ethane;(11Z)-5-methyl-6H-benzo[c][1]benzazocine-11,12-diamine has a molecular weight of 311.47 g/mol, XLogP of 4.43, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(11Z)-5-methyl-6H-benzo[c][1]benzazocine-11,12-diamine is sourced from PubChem (CID 155741393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).