4-[1-(dipropylamino)ethenyl]-8-[3-(ethylamino)propyl]-5a,6-dihydro-3H-1-benzazepin-2-amine

C23H38N4 — CID 131969119

IUPAC4-[1-(dipropylamino)ethenyl]-8-[3-(ethylamino)propyl]-5a,6-dihydro-3H-1-benzazepin-2-amine
SMILESC=C(C1=CC2CC=C(CCCNCC)C=C2N=C(N)C1)N(CCC)CCC
InChIInChI=1S/C23H38N4/c1-5-13-27(14-6-2)18(4)21-16-20-11-10-19(9-8-12-25-7-3)15-22(20)26-23(24)17-21/h10,15-16,20,25H,4-9,11-14,17H2,1-3H3,(H2,24,26)
InChIKeyGLSUCTNMMMIEHL-UHFFFAOYSA-N
MW370.59 g/mol
LogP4.53
Rot. Bonds11

About 4-[1-(dipropylamino)ethenyl]-8-[3-(ethylamino)propyl]-5a,6-dihydro-3H-1-benzazepin-2-amine

4-[1-(dipropylamino)ethenyl]-8-[3-(ethylamino)propyl]-5a,6-dihydro-3H-1-benzazepin-2-amine (PubChem CID 131969119) has the molecular formula C23H38N4 and a molecular weight of 370.59 g/mol. Its IUPAC name is 4-[1-(dipropylamino)ethenyl]-8-[3-(ethylamino)propyl]-5a,6-dihydro-3H-1-benzazepin-2-amine.

Molecular Properties

Compound Name4-[1-(dipropylamino)ethenyl]-8-[3-(ethylamino)propyl]-5a,6-dihydro-3H-1-benzazepin-2-amine
PubChem CID131969119
Molecular FormulaC23H38N4
Molecular Weight370.59 g/mol
Exact Mass370.31
IUPAC Name4-[1-(dipropylamino)ethenyl]-8-[3-(ethylamino)propyl]-5a,6-dihydro-3H-1-benzazepin-2-amine
SMILESC=C(C1=CC2CC=C(CCCNCC)C=C2N=C(N)C1)N(CCC)CCC
InChIInChI=1S/C23H38N4/c1-5-13-27(14-6-2)18(4)21-16-20-11-10-19(9-8-12-25-7-3)15-22(20)26-23(24)17-21/h10,15-16,20,25H,4-9,11-14,17H2,1-3H3,(H2,24,26)
InChIKeyGLSUCTNMMMIEHL-UHFFFAOYSA-N
XLogP4.53
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.59
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(dipropylamino)ethenyl]-8-[3-(ethylamino)propyl]-5a,6-dihydro-3H-1-benzazepin-2-amine?
The IUPAC name of 4-[1-(dipropylamino)ethenyl]-8-[3-(ethylamino)propyl]-5a,6-dihydro-3H-1-benzazepin-2-amine (CID 131969119) is 4-[1-(dipropylamino)ethenyl]-8-[3-(ethylamino)propyl]-5a,6-dihydro-3H-1-benzazepin-2-amine.
What is the SMILES notation for 4-[1-(dipropylamino)ethenyl]-8-[3-(ethylamino)propyl]-5a,6-dihydro-3H-1-benzazepin-2-amine?
The canonical SMILES for 4-[1-(dipropylamino)ethenyl]-8-[3-(ethylamino)propyl]-5a,6-dihydro-3H-1-benzazepin-2-amine is C=C(C1=CC2CC=C(CCCNCC)C=C2N=C(N)C1)N(CCC)CCC.
What is the InChIKey of 4-[1-(dipropylamino)ethenyl]-8-[3-(ethylamino)propyl]-5a,6-dihydro-3H-1-benzazepin-2-amine?
The InChIKey is GLSUCTNMMMIEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4/c1-5-13-27(14-6-2)18(4)21-16-20-11-10-19(9-8-12-25-7-3)15-22(20)26-23(24)17-21/h10,15-16,20,25H,4-9,11-14,17H2,1-3H3,(H2,24,26).
What are the key properties of 4-[1-(dipropylamino)ethenyl]-8-[3-(ethylamino)propyl]-5a,6-dihydro-3H-1-benzazepin-2-amine?
4-[1-(dipropylamino)ethenyl]-8-[3-(ethylamino)propyl]-5a,6-dihydro-3H-1-benzazepin-2-amine has a molecular weight of 370.59 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dipropylamino)ethenyl]-8-[3-(ethylamino)propyl]-5a,6-dihydro-3H-1-benzazepin-2-amine is sourced from PubChem (CID 131969119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).