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

C20H29N3 — CID 155745422

IUPACethane;(11Z)-11-N-methyl-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine
SMILESCC.CC.CN/C1=C(\N)c2ccccc2NCc2ccccc21
InChIInChI=1S/C16H17N3.2C2H6/c1-18-16-12-7-3-2-6-11(12)10-19-14-9-5-4-8-13(14)15(16)17;2*1-2/h2-9,18-19H,10,17H2,1H3;2*1-2H3/b16-15-;;
InChIKeyMLBWKEDEKBGHDV-NDXGFPCWSA-N
MW311.47 g/mol
LogP4.67
Rot. Bonds1

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

ethane;(11Z)-11-N-methyl-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine (PubChem CID 155745422) has the molecular formula C20H29N3 and a molecular weight of 311.47 g/mol. Its IUPAC name is ethane;(11Z)-11-N-methyl-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine.

Molecular Properties

Compound Nameethane;(11Z)-11-N-methyl-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine
PubChem CID155745422
Molecular FormulaC20H29N3
Molecular Weight311.47 g/mol
Exact Mass311.24
IUPAC Nameethane;(11Z)-11-N-methyl-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine
SMILESCC.CC.CN/C1=C(\N)c2ccccc2NCc2ccccc21
InChIInChI=1S/C16H17N3.2C2H6/c1-18-16-12-7-3-2-6-11(12)10-19-14-9-5-4-8-13(14)15(16)17;2*1-2/h2-9,18-19H,10,17H2,1H3;2*1-2H3/b16-15-;;
InChIKeyMLBWKEDEKBGHDV-NDXGFPCWSA-N
XLogP4.67
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(11Z)-12-N-phosphanyl-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine
CID 171086896
(11Z)-11-[amino(methyl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine;ethane
CID 144590222
(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine
CID 176713409
carbanide;ethane;hydrogen peroxide;(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine;tungsten
CID 176713408
(11Z)-11-[amino(propan-2-yl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine
CID 167443973
ethane;3-methylidene-1,2-dihydroisoindole
CID 178059907
5,6-dihydrobenzo[c][2,6]naphthyridine
CID 123355188
N-methyl-1,2-dihydroisoquinolin-4-amine
CID 166944414
10,15-diazatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,16,18-nonaene
CID 162419046
2,3-dihydro-1H-quinolin-4-one;ethane
CID 91530065
(3Z,5Z)-5-hydrazinyl-3-[(1Z,3Z)-penta-1,3-dienyl]-1,2-dihydro-1-benzazocin-6-amine
CID 166932134
3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaene
CID 167147282

Frequently Asked Questions

What is the IUPAC name of ethane;(11Z)-11-N-methyl-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine?
The IUPAC name of ethane;(11Z)-11-N-methyl-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine (CID 155745422) is ethane;(11Z)-11-N-methyl-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine.
What is the SMILES notation for ethane;(11Z)-11-N-methyl-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine?
The canonical SMILES for ethane;(11Z)-11-N-methyl-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine is CC.CC.CN/C1=C(\N)c2ccccc2NCc2ccccc21.
What is the InChIKey of ethane;(11Z)-11-N-methyl-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine?
The InChIKey is MLBWKEDEKBGHDV-NDXGFPCWSA-N. The full InChI is InChI=1S/C16H17N3.2C2H6/c1-18-16-12-7-3-2-6-11(12)10-19-14-9-5-4-8-13(14)15(16)17;2*1-2/h2-9,18-19H,10,17H2,1H3;2*1-2H3/b16-15-;;.
What are the key properties of ethane;(11Z)-11-N-methyl-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine?
ethane;(11Z)-11-N-methyl-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine has a molecular weight of 311.47 g/mol, XLogP of 4.67, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(11Z)-11-N-methyl-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine is sourced from PubChem (CID 155745422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).