N-(2-methoxyethyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-amine

C17H28N2O — CID 63153557

IUPACN-(2-methoxyethyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-amine
SMILESCOCCNCCCCN1CCCc2ccccc2C1
InChIInChI=1S/C17H28N2O/c1-20-14-11-18-10-4-5-12-19-13-6-9-16-7-2-3-8-17(16)15-19/h2-3,7-8,18H,4-6,9-15H2,1H3
InChIKeyZKQIMFYUOUBVPU-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.45
Rot. Bonds8

About N-(2-methoxyethyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-amine

N-(2-methoxyethyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-amine (PubChem CID 63153557) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-amine
PubChem CID63153557
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-(2-methoxyethyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-amine
SMILESCOCCNCCCCN1CCCc2ccccc2C1
InChIInChI=1S/C17H28N2O/c1-20-14-11-18-10-4-5-12-19-13-6-9-16-7-2-3-8-17(16)15-19/h2-3,7-8,18H,4-6,9-15H2,1H3
InChIKeyZKQIMFYUOUBVPU-UHFFFAOYSA-N
XLogP2.45
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methoxypropan-1-amine
CID 62575146
3-propan-2-yloxy-N-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]propan-1-amine
CID 63153863
N-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]propan-1-amine
CID 63155260
4-(azepan-1-yl)-N-(2-methoxyethyl)butan-1-amine
CID 62568410
N-[4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butyl]cyclopropanamine
CID 63153176
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(2-methoxyethyl)ethanamine
CID 54806928
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentan-1-amine
CID 62573872
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)butan-1-amine
CID 55070080
N-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]propan-2-amine
CID 63155176
3-(2,3-dihydroindol-1-yl)-N-(2-methoxyethyl)propan-1-amine
CID 62569832
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)pentan-1-amine
CID 62424621
methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate
CID 63152884

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-amine?
The IUPAC name of N-(2-methoxyethyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-amine (CID 63153557) is N-(2-methoxyethyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-amine.
What is the SMILES notation for N-(2-methoxyethyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-amine?
The canonical SMILES for N-(2-methoxyethyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-amine is COCCNCCCCN1CCCc2ccccc2C1.
What is the InChIKey of N-(2-methoxyethyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-amine?
The InChIKey is ZKQIMFYUOUBVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-20-14-11-18-10-4-5-12-19-13-6-9-16-7-2-3-8-17(16)15-19/h2-3,7-8,18H,4-6,9-15H2,1H3.
What are the key properties of N-(2-methoxyethyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-amine?
N-(2-methoxyethyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-amine has a molecular weight of 276.42 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-amine is sourced from PubChem (CID 63153557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).