(11Z)-11-[amino(methyl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine;ethane

C20H30N4 — CID 144590222

IUPAC(11Z)-11-[amino(methyl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine;ethane
SMILESCC.CC.CN(N)/C1=C(\N)c2ccccc2NCc2ccccc21
InChIInChI=1S/C16H18N4.2C2H6/c1-20(18)16-12-7-3-2-6-11(12)10-19-14-9-5-4-8-13(14)15(16)17;2*1-2/h2-9,19H,10,17-18H2,1H3;2*1-2H3/b16-15-;;
InChIKeyWGYCBYCKMWOBPC-NDXGFPCWSA-N
MW326.49 g/mol
LogP4.25
Rot. Bonds1

About (11Z)-11-[amino(methyl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine;ethane

(11Z)-11-[amino(methyl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine;ethane (PubChem CID 144590222) has the molecular formula C20H30N4 and a molecular weight of 326.49 g/mol. Its IUPAC name is (11Z)-11-[amino(methyl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine;ethane.

Molecular Properties

Compound Name(11Z)-11-[amino(methyl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine;ethane
PubChem CID144590222
Molecular FormulaC20H30N4
Molecular Weight326.49 g/mol
Exact Mass326.25
IUPAC Name(11Z)-11-[amino(methyl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine;ethane
SMILESCC.CC.CN(N)/C1=C(\N)c2ccccc2NCc2ccccc21
InChIInChI=1S/C16H18N4.2C2H6/c1-20(18)16-12-7-3-2-6-11(12)10-19-14-9-5-4-8-13(14)15(16)17;2*1-2/h2-9,19H,10,17-18H2,1H3;2*1-2H3/b16-15-;;
InChIKeyWGYCBYCKMWOBPC-NDXGFPCWSA-N
XLogP4.25
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11Z)-11-[amino(methyl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine;ethane?
The IUPAC name of (11Z)-11-[amino(methyl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine;ethane (CID 144590222) is (11Z)-11-[amino(methyl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine;ethane.
What is the SMILES notation for (11Z)-11-[amino(methyl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine;ethane?
The canonical SMILES for (11Z)-11-[amino(methyl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine;ethane is CC.CC.CN(N)/C1=C(\N)c2ccccc2NCc2ccccc21.
What is the InChIKey of (11Z)-11-[amino(methyl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine;ethane?
The InChIKey is WGYCBYCKMWOBPC-NDXGFPCWSA-N. The full InChI is InChI=1S/C16H18N4.2C2H6/c1-20(18)16-12-7-3-2-6-11(12)10-19-14-9-5-4-8-13(14)15(16)17;2*1-2/h2-9,19H,10,17-18H2,1H3;2*1-2H3/b16-15-;;.
What are the key properties of (11Z)-11-[amino(methyl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine;ethane?
(11Z)-11-[amino(methyl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine;ethane has a molecular weight of 326.49 g/mol, XLogP of 4.25, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-11-[amino(methyl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine;ethane is sourced from PubChem (CID 144590222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).