(11Z)-11-[amino(ethyl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-12-amine;(11Z)-12-[amino(propan-2-yl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-amine

C41H54N8 — CID 176693708

IUPAC(11Z)-11-[amino(ethyl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-12-amine;(11Z)-12-[amino(propan-2-yl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-amine
SMILESCC(C)N(N)/C1=C(\N)c2ccccc2CN(C(C)C)c2ccccc21.CCN(N)/C1=C(\N)c2ccccc2N(C(C)C)Cc2ccccc21
InChIInChI=1S/C21H28N4.C20H26N4/c1-14(2)24-13-16-9-5-6-10-17(16)20(22)21(25(23)15(3)4)18-11-7-8-12-19(18)24;1-4-24(22)20-16-10-6-5-9-15(16)13-23(14(2)3)18-12-8-7-11-17(18)19(20)21/h5-12,14-15H,13,22-23H2,1-4H3;5-12,14H,4,13,21-22H2,1-3H3/b21-20-;20-19-
InChIKeyNCIWLPMCONHOOI-RZYQMCMASA-N
MW658.94 g/mol
LogP7.18
Rot. Bonds6

About (11Z)-11-[amino(ethyl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-12-amine;(11Z)-12-[amino(propan-2-yl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-amine

(11Z)-11-[amino(ethyl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-12-amine;(11Z)-12-[amino(propan-2-yl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-amine (PubChem CID 176693708) has the molecular formula C41H54N8 and a molecular weight of 658.94 g/mol. Its IUPAC name is (11Z)-11-[amino(ethyl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-12-amine;(11Z)-12-[amino(propan-2-yl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-amine.

Molecular Properties

Compound Name(11Z)-11-[amino(ethyl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-12-amine;(11Z)-12-[amino(propan-2-yl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-amine
PubChem CID176693708
Molecular FormulaC41H54N8
Molecular Weight658.94 g/mol
Exact Mass658.45
IUPAC Name(11Z)-11-[amino(ethyl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-12-amine;(11Z)-12-[amino(propan-2-yl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-amine
SMILESCC(C)N(N)/C1=C(\N)c2ccccc2CN(C(C)C)c2ccccc21.CCN(N)/C1=C(\N)c2ccccc2N(C(C)C)Cc2ccccc21
InChIInChI=1S/C21H28N4.C20H26N4/c1-14(2)24-13-16-9-5-6-10-17(16)20(22)21(25(23)15(3)4)18-11-7-8-12-19(18)24;1-4-24(22)20-16-10-6-5-9-15(16)13-23(14(2)3)18-12-8-7-11-17(18)19(20)21/h5-12,14-15H,13,22-23H2,1-4H3;5-12,14H,4,13,21-22H2,1-3H3/b21-20-;20-19-
InChIKeyNCIWLPMCONHOOI-RZYQMCMASA-N
XLogP7.18
TPSA117.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.94
LogP ≤ 57.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze (11Z)-11-[amino(ethyl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-12-amine;(11Z)-12-[amino(propan-2-yl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-amine with MolForge

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Launch Full Analysis

Related Compounds

potassium amino-[(11Z)-12-amino-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-yl]azanide
CID 170704919
1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea
CID 176980919
(11Z)-5,11,12-tri(propan-2-yl)-6H-benzo[c][1]benzazocine
CID 168786359
(11Z)-11-[amino(propan-2-yl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine
CID 167443973
2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane
CID 142291738
(11Z)-12-[amino(methyl)amino]-5-(6-methyl-5-methylidenehept-1-en-2-yl)-6H-benzo[c][1]benzazocin-11-amine
CID 142474512
1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone
CID 145302097
(11Z)-11-[amino(phosphanyl)amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane
CID 144590175
(11Z)-12-[amino(methyl)amino]-5-(5-methylidenehept-1-en-2-yl)-6H-benzo[c][1]benzazocin-11-amine
CID 142474579
(11Z)-11-methyl-5-propan-2-yl-6H-benzo[c][1]benzazocine
CID 139445224
2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid
CID 167499568
ethane;(11Z)-5-methyl-6H-benzo[c][1]benzazocine-11,12-diamine
CID 155741393

Frequently Asked Questions

What is the IUPAC name of (11Z)-11-[amino(ethyl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-12-amine;(11Z)-12-[amino(propan-2-yl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-amine?
The IUPAC name of (11Z)-11-[amino(ethyl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-12-amine;(11Z)-12-[amino(propan-2-yl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-amine (CID 176693708) is (11Z)-11-[amino(ethyl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-12-amine;(11Z)-12-[amino(propan-2-yl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-amine.
What is the SMILES notation for (11Z)-11-[amino(ethyl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-12-amine;(11Z)-12-[amino(propan-2-yl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-amine?
The canonical SMILES for (11Z)-11-[amino(ethyl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-12-amine;(11Z)-12-[amino(propan-2-yl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-amine is CC(C)N(N)/C1=C(\N)c2ccccc2CN(C(C)C)c2ccccc21.CCN(N)/C1=C(\N)c2ccccc2N(C(C)C)Cc2ccccc21.
What is the InChIKey of (11Z)-11-[amino(ethyl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-12-amine;(11Z)-12-[amino(propan-2-yl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-amine?
The InChIKey is NCIWLPMCONHOOI-RZYQMCMASA-N. The full InChI is InChI=1S/C21H28N4.C20H26N4/c1-14(2)24-13-16-9-5-6-10-17(16)20(22)21(25(23)15(3)4)18-11-7-8-12-19(18)24;1-4-24(22)20-16-10-6-5-9-15(16)13-23(14(2)3)18-12-8-7-11-17(18)19(20)21/h5-12,14-15H,13,22-23H2,1-4H3;5-12,14H,4,13,21-22H2,1-3H3/b21-20-;20-19-.
What are the key properties of (11Z)-11-[amino(ethyl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-12-amine;(11Z)-12-[amino(propan-2-yl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-amine?
(11Z)-11-[amino(ethyl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-12-amine;(11Z)-12-[amino(propan-2-yl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-amine has a molecular weight of 658.94 g/mol, XLogP of 7.18, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-11-[amino(ethyl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-12-amine;(11Z)-12-[amino(propan-2-yl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-amine is sourced from PubChem (CID 176693708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).