1-N,1-N-dimethyl-3-N-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)butane-1,3-diamine

C16H27N3 — CID 103981868

IUPAC1-N,1-N-dimethyl-3-N-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)butane-1,3-diamine
SMILESCC(CCN(C)C)NC1CCNCc2ccccc21
InChIInChI=1S/C16H27N3/c1-13(9-11-19(2)3)18-16-8-10-17-12-14-6-4-5-7-15(14)16/h4-7,13,16-18H,8-12H2,1-3H3
InChIKeyAYRRNPMKTOQOBZ-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.15
Rot. Bonds5

About 1-N,1-N-dimethyl-3-N-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)butane-1,3-diamine

1-N,1-N-dimethyl-3-N-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)butane-1,3-diamine (PubChem CID 103981868) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-N,1-N-dimethyl-3-N-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N-dimethyl-3-N-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)butane-1,3-diamine
PubChem CID103981868
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name1-N,1-N-dimethyl-3-N-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)butane-1,3-diamine
SMILESCC(CCN(C)C)NC1CCNCc2ccccc21
InChIInChI=1S/C16H27N3/c1-13(9-11-19(2)3)18-16-8-10-17-12-14-6-4-5-7-15(14)16/h4-7,13,16-18H,8-12H2,1-3H3
InChIKeyAYRRNPMKTOQOBZ-UHFFFAOYSA-N
XLogP2.15
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-N,1-N-dimethyl-3-N-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)butane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-dimethyl-3-N-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)butane-1,3-diamine?
The IUPAC name of 1-N,1-N-dimethyl-3-N-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)butane-1,3-diamine (CID 103981868) is 1-N,1-N-dimethyl-3-N-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)butane-1,3-diamine.
What is the SMILES notation for 1-N,1-N-dimethyl-3-N-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)butane-1,3-diamine?
The canonical SMILES for 1-N,1-N-dimethyl-3-N-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)butane-1,3-diamine is CC(CCN(C)C)NC1CCNCc2ccccc21.
What is the InChIKey of 1-N,1-N-dimethyl-3-N-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)butane-1,3-diamine?
The InChIKey is AYRRNPMKTOQOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-13(9-11-19(2)3)18-16-8-10-17-12-14-6-4-5-7-15(14)16/h4-7,13,16-18H,8-12H2,1-3H3.
What are the key properties of 1-N,1-N-dimethyl-3-N-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)butane-1,3-diamine?
1-N,1-N-dimethyl-3-N-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)butane-1,3-diamine has a molecular weight of 261.41 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-dimethyl-3-N-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)butane-1,3-diamine is sourced from PubChem (CID 103981868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).