4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-N-methylpentan-1-amine

C15H24N2O — CID 113366656

IUPAC4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-N-methylpentan-1-amine
SMILESCNCCCC(C)N1CCCOc2ccccc21
InChIInChI=1S/C15H24N2O/c1-13(7-5-10-16-2)17-11-6-12-18-15-9-4-3-8-14(15)17/h3-4,8-9,13,16H,5-7,10-12H2,1-2H3
InChIKeyVFOWRFMXVMQEFQ-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.66
Rot. Bonds5

About 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-N-methylpentan-1-amine

4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-N-methylpentan-1-amine (PubChem CID 113366656) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-N-methylpentan-1-amine.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-N-methylpentan-1-amine
PubChem CID113366656
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-N-methylpentan-1-amine
SMILESCNCCCC(C)N1CCCOc2ccccc21
InChIInChI=1S/C15H24N2O/c1-13(7-5-10-16-2)17-11-6-12-18-15-9-4-3-8-14(15)17/h3-4,8-9,13,16H,5-7,10-12H2,1-2H3
InChIKeyVFOWRFMXVMQEFQ-UHFFFAOYSA-N
XLogP2.66
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.66
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-methyl-4-(4-methyl-2,3-dihydroquinoxalin-1-yl)pentan-1-amine
CID 63778604
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-formylpentanamide
CID 170624656
2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-methoxy-3-methylbutan-1-amine
CID 116501869
2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-N-ethyl-3-methoxypropan-1-amine
CID 103227201
2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)ethanamine
CID 113366572
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 11493135
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
CID 112703215
ethane;methane;5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazepine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-ylpiperidine;1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine
CID 158710178
5-iodo-3,4-dihydro-2H-1,5-benzoxazepine
CID 145151129
4-(3,4-dihydro-2H-quinolin-1-yl)pentan-1-amine
CID 62425766
N-[3-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)propyl]cyclopropanamine
CID 113366586
N,N-diethyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide
CID 116657610

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-N-methylpentan-1-amine?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-N-methylpentan-1-amine (CID 113366656) is 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-N-methylpentan-1-amine.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-N-methylpentan-1-amine?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-N-methylpentan-1-amine is CNCCCC(C)N1CCCOc2ccccc21.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-N-methylpentan-1-amine?
The InChIKey is VFOWRFMXVMQEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-13(7-5-10-16-2)17-11-6-12-18-15-9-4-3-8-14(15)17/h3-4,8-9,13,16H,5-7,10-12H2,1-2H3.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-N-methylpentan-1-amine?
4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-N-methylpentan-1-amine has a molecular weight of 248.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-N-methylpentan-1-amine is sourced from PubChem (CID 113366656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).