(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine

C25H35N3 — CID 176713409

IUPAC(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine
SMILESCCC(C)(N/C1=C(\N)c2ccccc2NCc2ccccc21)C(C)(C)C(C)C
InChIInChI=1S/C25H35N3/c1-7-25(6,24(4,5)17(2)3)28-23-19-13-9-8-12-18(19)16-27-21-15-11-10-14-20(21)22(23)26/h8-15,17,27-28H,7,16,26H2,1-6H3/b23-22-
InChIKeyTWXRWRKIEFPKTF-FCQUAONHSA-N
MW377.58 g/mol
LogP5.84
Rot. Bonds5

About (11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine

(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine (PubChem CID 176713409) has the molecular formula C25H35N3 and a molecular weight of 377.58 g/mol. Its IUPAC name is (11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine.

Molecular Properties

Compound Name(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine
PubChem CID176713409
Molecular FormulaC25H35N3
Molecular Weight377.58 g/mol
Exact Mass377.28
IUPAC Name(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine
SMILESCCC(C)(N/C1=C(\N)c2ccccc2NCc2ccccc21)C(C)(C)C(C)C
InChIInChI=1S/C25H35N3/c1-7-25(6,24(4,5)17(2)3)28-23-19-13-9-8-12-18(19)16-27-21-15-11-10-14-20(21)22(23)26/h8-15,17,27-28H,7,16,26H2,1-6H3/b23-22-
InChIKeyTWXRWRKIEFPKTF-FCQUAONHSA-N
XLogP5.84
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.58
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine?
The IUPAC name of (11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine (CID 176713409) is (11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine.
What is the SMILES notation for (11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine?
The canonical SMILES for (11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine is CCC(C)(N/C1=C(\N)c2ccccc2NCc2ccccc21)C(C)(C)C(C)C.
What is the InChIKey of (11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine?
The InChIKey is TWXRWRKIEFPKTF-FCQUAONHSA-N. The full InChI is InChI=1S/C25H35N3/c1-7-25(6,24(4,5)17(2)3)28-23-19-13-9-8-12-18(19)16-27-21-15-11-10-14-20(21)22(23)26/h8-15,17,27-28H,7,16,26H2,1-6H3/b23-22-.
What are the key properties of (11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine?
(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine has a molecular weight of 377.58 g/mol, XLogP of 5.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine is sourced from PubChem (CID 176713409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).