N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-enyl]cyclopropanamine

C16H22N2O — CID 103070562

IUPACN-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-enyl]cyclopropanamine
SMILESC=C(CNC1CC1)CN1CCOc2ccccc2C1
InChIInChI=1S/C16H22N2O/c1-13(10-17-15-6-7-15)11-18-8-9-19-16-5-3-2-4-14(16)12-18/h2-5,15,17H,1,6-12H2
InChIKeySNKAYXXYXQGFST-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.19
Rot. Bonds5

About N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-enyl]cyclopropanamine

N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-enyl]cyclopropanamine (PubChem CID 103070562) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-enyl]cyclopropanamine
PubChem CID103070562
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC NameN-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-enyl]cyclopropanamine
SMILESC=C(CNC1CC1)CN1CCOc2ccccc2C1
InChIInChI=1S/C16H22N2O/c1-13(10-17-15-6-7-15)11-18-8-9-19-16-5-3-2-4-14(16)12-18/h2-5,15,17H,1,6-12H2
InChIKeySNKAYXXYXQGFST-UHFFFAOYSA-N
XLogP2.19
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-enyl]cyclopropanamine with MolForge

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

Launch Full Analysis

Related Compounds

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine
CID 103070559
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclopentanamine
CID 55160032
potassium 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746051
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]cyclopropanamine
CID 63192957
N-[2-[(4-benzylpiperazin-1-yl)methyl]prop-2-enyl]cyclopropanamine
CID 103069010
2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanenitrile
CID 55159850
2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile
CID 63193244
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanimidamide
CID 63193142
2-(cyclopropylamino)-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanenitrile
CID 63193336
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclohexan-1-ol
CID 63192865
N-[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]prop-2-enyl]cyclopropanamine
CID 103068745
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-enyl]cyclopropanamine?
The IUPAC name of N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-enyl]cyclopropanamine (CID 103070562) is N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-enyl]cyclopropanamine.
What is the SMILES notation for N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-enyl]cyclopropanamine?
The canonical SMILES for N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-enyl]cyclopropanamine is C=C(CNC1CC1)CN1CCOc2ccccc2C1.
What is the InChIKey of N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-enyl]cyclopropanamine?
The InChIKey is SNKAYXXYXQGFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13(10-17-15-6-7-15)11-18-8-9-19-16-5-3-2-4-14(16)12-18/h2-5,15,17H,1,6-12H2.
What are the key properties of N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-enyl]cyclopropanamine?
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-enyl]cyclopropanamine has a molecular weight of 258.36 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-enyl]cyclopropanamine is sourced from PubChem (CID 103070562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).