(3Z,5Z)-N-(2,5-dimethylhexyl)-3,4-bis(ethenyl)-2H-1-benzazocin-1-amine;ethene

C25H36N2 — CID 154676703

IUPAC(3Z,5Z)-N-(2,5-dimethylhexyl)-3,4-bis(ethenyl)-2H-1-benzazocin-1-amine;ethene
SMILESC=C.C=CC1=C(\C=C)CN(NCC(C)CCC(C)C)c2ccccc2/C=C\1
InChIInChI=1S/C23H32N2.C2H4/c1-6-20-14-15-22-10-8-9-11-23(22)25(17-21(20)7-2)24-16-19(5)13-12-18(3)4;1-2/h6-11,14-15,18-19,24H,1-2,12-13,16-17H2,3-5H3;1-2H2/b15-14-,21-20-;
InChIKeyRHFXAEHOZOHTJC-GEKGYPSASA-N
MW364.58 g/mol
LogP6.57
Rot. Bonds8

About (3Z,5Z)-N-(2,5-dimethylhexyl)-3,4-bis(ethenyl)-2H-1-benzazocin-1-amine;ethene

(3Z,5Z)-N-(2,5-dimethylhexyl)-3,4-bis(ethenyl)-2H-1-benzazocin-1-amine;ethene (PubChem CID 154676703) has the molecular formula C25H36N2 and a molecular weight of 364.58 g/mol. Its IUPAC name is (3Z,5Z)-N-(2,5-dimethylhexyl)-3,4-bis(ethenyl)-2H-1-benzazocin-1-amine;ethene.

Molecular Properties

Compound Name(3Z,5Z)-N-(2,5-dimethylhexyl)-3,4-bis(ethenyl)-2H-1-benzazocin-1-amine;ethene
PubChem CID154676703
Molecular FormulaC25H36N2
Molecular Weight364.58 g/mol
Exact Mass364.29
IUPAC Name(3Z,5Z)-N-(2,5-dimethylhexyl)-3,4-bis(ethenyl)-2H-1-benzazocin-1-amine;ethene
SMILESC=C.C=CC1=C(\C=C)CN(NCC(C)CCC(C)C)c2ccccc2/C=C\1
InChIInChI=1S/C23H32N2.C2H4/c1-6-20-14-15-22-10-8-9-11-23(22)25(17-21(20)7-2)24-16-19(5)13-12-18(3)4;1-2/h6-11,14-15,18-19,24H,1-2,12-13,16-17H2,3-5H3;1-2H2/b15-14-,21-20-;
InChIKeyRHFXAEHOZOHTJC-GEKGYPSASA-N
XLogP6.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.58
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-N-(2,5-dimethylhexyl)-3,4-bis(ethenyl)-2H-1-benzazocin-1-amine;ethene?
The IUPAC name of (3Z,5Z)-N-(2,5-dimethylhexyl)-3,4-bis(ethenyl)-2H-1-benzazocin-1-amine;ethene (CID 154676703) is (3Z,5Z)-N-(2,5-dimethylhexyl)-3,4-bis(ethenyl)-2H-1-benzazocin-1-amine;ethene.
What is the SMILES notation for (3Z,5Z)-N-(2,5-dimethylhexyl)-3,4-bis(ethenyl)-2H-1-benzazocin-1-amine;ethene?
The canonical SMILES for (3Z,5Z)-N-(2,5-dimethylhexyl)-3,4-bis(ethenyl)-2H-1-benzazocin-1-amine;ethene is C=C.C=CC1=C(\C=C)CN(NCC(C)CCC(C)C)c2ccccc2/C=C\1.
What is the InChIKey of (3Z,5Z)-N-(2,5-dimethylhexyl)-3,4-bis(ethenyl)-2H-1-benzazocin-1-amine;ethene?
The InChIKey is RHFXAEHOZOHTJC-GEKGYPSASA-N. The full InChI is InChI=1S/C23H32N2.C2H4/c1-6-20-14-15-22-10-8-9-11-23(22)25(17-21(20)7-2)24-16-19(5)13-12-18(3)4;1-2/h6-11,14-15,18-19,24H,1-2,12-13,16-17H2,3-5H3;1-2H2/b15-14-,21-20-;.
What are the key properties of (3Z,5Z)-N-(2,5-dimethylhexyl)-3,4-bis(ethenyl)-2H-1-benzazocin-1-amine;ethene?
(3Z,5Z)-N-(2,5-dimethylhexyl)-3,4-bis(ethenyl)-2H-1-benzazocin-1-amine;ethene has a molecular weight of 364.58 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-N-(2,5-dimethylhexyl)-3,4-bis(ethenyl)-2H-1-benzazocin-1-amine;ethene is sourced from PubChem (CID 154676703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).