N-(cyclopropylmethyl)-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)ethanamine

C15H22N2O — CID 113366675

IUPACN-(cyclopropylmethyl)-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)ethanamine
SMILESc1ccc2c(c1)OCCCN2CCNCC1CC1
InChIInChI=1S/C15H22N2O/c1-2-5-15-14(4-1)17(9-3-11-18-15)10-8-16-12-13-6-7-13/h1-2,4-5,13,16H,3,6-12H2
InChIKeyWGLGSDSUPSQYEU-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.28
Rot. Bonds5

About N-(cyclopropylmethyl)-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)ethanamine

N-(cyclopropylmethyl)-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)ethanamine (PubChem CID 113366675) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)ethanamine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)ethanamine
PubChem CID113366675
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC NameN-(cyclopropylmethyl)-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)ethanamine
SMILESc1ccc2c(c1)OCCCN2CCNCC1CC1
InChIInChI=1S/C15H22N2O/c1-2-5-15-14(4-1)17(9-3-11-18-15)10-8-16-12-13-6-7-13/h1-2,4-5,13,16H,3,6-12H2
InChIKeyWGLGSDSUPSQYEU-UHFFFAOYSA-N
XLogP2.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.28
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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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)ethanamine?
The IUPAC name of N-(cyclopropylmethyl)-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)ethanamine (CID 113366675) is N-(cyclopropylmethyl)-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)ethanamine.
What is the SMILES notation for N-(cyclopropylmethyl)-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)ethanamine?
The canonical SMILES for N-(cyclopropylmethyl)-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)ethanamine is c1ccc2c(c1)OCCCN2CCNCC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)ethanamine?
The InChIKey is WGLGSDSUPSQYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-2-5-15-14(4-1)17(9-3-11-18-15)10-8-16-12-13-6-7-13/h1-2,4-5,13,16H,3,6-12H2.
What are the key properties of N-(cyclopropylmethyl)-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)ethanamine?
N-(cyclopropylmethyl)-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)ethanamine has a molecular weight of 246.35 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)ethanamine is sourced from PubChem (CID 113366675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).