ethane;(3Z,5Z)-3-ethenyl-5-hydrazinyl-2-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-amine

C19H28N4 — CID 177012631

IUPACethane;(3Z,5Z)-3-ethenyl-5-hydrazinyl-2-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-amine
SMILESC=C/C1=C(\C=C/C)C(/NN)=C(/N)c2ccccc2CN1C.CC
InChIInChI=1S/C17H22N4.C2H6/c1-4-8-14-15(5-2)21(3)11-12-9-6-7-10-13(12)16(18)17(14)20-19;1-2/h4-10,20H,2,11,18-19H2,1,3H3;1-2H3/b8-4-,15-14-,17-16-;
InChIKeyDPVBTPIVVSVKIF-HXOJWIKUSA-N
MW312.46 g/mol
LogP3.27
Rot. Bonds3

About ethane;(3Z,5Z)-3-ethenyl-5-hydrazinyl-2-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-amine

ethane;(3Z,5Z)-3-ethenyl-5-hydrazinyl-2-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-amine (PubChem CID 177012631) has the molecular formula C19H28N4 and a molecular weight of 312.46 g/mol. Its IUPAC name is ethane;(3Z,5Z)-3-ethenyl-5-hydrazinyl-2-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-amine.

Molecular Properties

Compound Nameethane;(3Z,5Z)-3-ethenyl-5-hydrazinyl-2-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-amine
PubChem CID177012631
Molecular FormulaC19H28N4
Molecular Weight312.46 g/mol
Exact Mass312.23
IUPAC Nameethane;(3Z,5Z)-3-ethenyl-5-hydrazinyl-2-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-amine
SMILESC=C/C1=C(\C=C/C)C(/NN)=C(/N)c2ccccc2CN1C.CC
InChIInChI=1S/C17H22N4.C2H6/c1-4-8-14-15(5-2)21(3)11-12-9-6-7-10-13(12)16(18)17(14)20-19;1-2/h4-10,20H,2,11,18-19H2,1,3H3;1-2H3/b8-4-,15-14-,17-16-;
InChIKeyDPVBTPIVVSVKIF-HXOJWIKUSA-N
XLogP3.27
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.27
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'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5Z)-3-ethenyl-5-hydrazinyl-2-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-amine?
The IUPAC name of ethane;(3Z,5Z)-3-ethenyl-5-hydrazinyl-2-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-amine (CID 177012631) is ethane;(3Z,5Z)-3-ethenyl-5-hydrazinyl-2-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-amine.
What is the SMILES notation for ethane;(3Z,5Z)-3-ethenyl-5-hydrazinyl-2-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-amine?
The canonical SMILES for ethane;(3Z,5Z)-3-ethenyl-5-hydrazinyl-2-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-amine is C=C/C1=C(\C=C/C)C(/NN)=C(/N)c2ccccc2CN1C.CC.
What is the InChIKey of ethane;(3Z,5Z)-3-ethenyl-5-hydrazinyl-2-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-amine?
The InChIKey is DPVBTPIVVSVKIF-HXOJWIKUSA-N. The full InChI is InChI=1S/C17H22N4.C2H6/c1-4-8-14-15(5-2)21(3)11-12-9-6-7-10-13(12)16(18)17(14)20-19;1-2/h4-10,20H,2,11,18-19H2,1,3H3;1-2H3/b8-4-,15-14-,17-16-;.
What are the key properties of ethane;(3Z,5Z)-3-ethenyl-5-hydrazinyl-2-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-amine?
ethane;(3Z,5Z)-3-ethenyl-5-hydrazinyl-2-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-amine has a molecular weight of 312.46 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5Z)-3-ethenyl-5-hydrazinyl-2-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-amine is sourced from PubChem (CID 177012631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).