3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]benzonitrile

C24H28N4O — CID 123663208

IUPAC3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]benzonitrile
SMILESCCCN(CCC)C(O)C1=Cc2ccc(-c3cccc(C#N)c3)cc2N=C(N)C1
InChIInChI=1S/C24H28N4O/c1-3-10-28(11-4-2)24(29)21-13-20-9-8-19(14-22(20)27-23(26)15-21)18-7-5-6-17(12-18)16-25/h5-9,12-14,24,29H,3-4,10-11,15H2,1-2H3,(H2,26,27)
InChIKeyDQDMAYUQXSLURF-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.44
Rot. Bonds7

About 3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]benzonitrile

3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]benzonitrile (PubChem CID 123663208) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is 3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]benzonitrile
PubChem CID123663208
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]benzonitrile
SMILESCCCN(CCC)C(O)C1=Cc2ccc(-c3cccc(C#N)c3)cc2N=C(N)C1
InChIInChI=1S/C24H28N4O/c1-3-10-28(11-4-2)24(29)21-13-20-9-8-19(14-22(20)27-23(26)15-21)18-7-5-6-17(12-18)16-25/h5-9,12-14,24,29H,3-4,10-11,15H2,1-2H3,(H2,26,27)
InChIKeyDQDMAYUQXSLURF-UHFFFAOYSA-N
XLogP4.44
TPSA85.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]benzonitrile?
The IUPAC name of 3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]benzonitrile (CID 123663208) is 3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]benzonitrile.
What is the SMILES notation for 3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]benzonitrile?
The canonical SMILES for 3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]benzonitrile is CCCN(CCC)C(O)C1=Cc2ccc(-c3cccc(C#N)c3)cc2N=C(N)C1.
What is the InChIKey of 3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]benzonitrile?
The InChIKey is DQDMAYUQXSLURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-3-10-28(11-4-2)24(29)21-13-20-9-8-19(14-22(20)27-23(26)15-21)18-7-5-6-17(12-18)16-25/h5-9,12-14,24,29H,3-4,10-11,15H2,1-2H3,(H2,26,27).
What are the key properties of 3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]benzonitrile?
3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]benzonitrile has a molecular weight of 388.52 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]benzonitrile is sourced from PubChem (CID 123663208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).