2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine

C13H18N2O — CID 103070559

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine
SMILESC=C(CN)CN1CCOc2ccccc2C1
InChIInChI=1S/C13H18N2O/c1-11(8-14)9-15-6-7-16-13-5-3-2-4-12(13)10-15/h2-5H,1,6-10,14H2
InChIKeyMQMICQZRKOWBBS-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.40
Rot. Bonds3

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine (PubChem CID 103070559) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine
PubChem CID103070559
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine
SMILESC=C(CN)CN1CCOc2ccccc2C1
InChIInChI=1S/C13H18N2O/c1-11(8-14)9-15-6-7-16-13-5-3-2-4-12(13)10-15/h2-5H,1,6-10,14H2
InChIKeyMQMICQZRKOWBBS-UHFFFAOYSA-N
XLogP1.40
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-enyl]cyclopropanamine
CID 103070562
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanimidamide
CID 63193142
potassium 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746051
[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclopropyl]methanamine
CID 113313048
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
butyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate
CID 60968558
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-amine
CID 65247542
[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)oxan-4-yl]methanol
CID 63192954
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone
CID 60972282
[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-pyridinyl]methanamine
CID 63189237
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanimidamide
CID 63193188
2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile
CID 63193160

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine (CID 103070559) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine is C=C(CN)CN1CCOc2ccccc2C1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine?
The InChIKey is MQMICQZRKOWBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-11(8-14)9-15-6-7-16-13-5-3-2-4-12(13)10-15/h2-5H,1,6-10,14H2.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine has a molecular weight of 218.30 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 103070559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).