(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanamine

C13H20N2O — CID 121199772

IUPAC(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanamine
SMILESCCCN1CCOc2ccc(CN)cc2C1
InChIInChI=1S/C13H20N2O/c1-2-5-15-6-7-16-13-4-3-11(9-14)8-12(13)10-15/h3-4,8H,2,5-7,9-10,14H2,1H3
InChIKeySAEUXVSGOKPBSK-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.75
Rot. Bonds3

About (4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanamine

(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanamine (PubChem CID 121199772) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is (4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanamine.

Molecular Properties

Compound Name(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanamine
PubChem CID121199772
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanamine
SMILESCCCN1CCOc2ccc(CN)cc2C1
InChIInChI=1S/C13H20N2O/c1-2-5-15-6-7-16-13-4-3-11(9-14)8-12(13)10-15/h3-4,8H,2,5-7,9-10,14H2,1H3
InChIKeySAEUXVSGOKPBSK-UHFFFAOYSA-N
XLogP1.75
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
(4-propyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanamine
CID 82339274
7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 20706253
(S)-(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-pyridin-3-ylmethanol
CID 42277346
[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-methylfuran-2-yl]methanamine
CID 63193178
7,21,29,43-tetraethyl-3,25-dimethyl-11,14,17,33,36,39-hexaoxa-3,25-diazapentacyclo[38.4.0.05,10.018,23.027,32]tetratetraconta-1(40),5(10),6,8,18(23),19,21,27(32),28,30,41,43-dodecaene
CID 101240085
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-amine
CID 65247542
3-tert-butyl-6-(2,2-dimethylpropyl)-2,4-dihydro-1,3-benzoxazine
CID 170258397
2-[4-[[4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
CID 126466975
4-(3-phenylpropyl)-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 30726164
1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-2-amine
CID 120848726
7-[(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126463261

Frequently Asked Questions

What is the IUPAC name of (4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanamine?
The IUPAC name of (4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanamine (CID 121199772) is (4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanamine.
What is the SMILES notation for (4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanamine?
The canonical SMILES for (4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanamine is CCCN1CCOc2ccc(CN)cc2C1.
What is the InChIKey of (4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanamine?
The InChIKey is SAEUXVSGOKPBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-2-5-15-6-7-16-13-4-3-11(9-14)8-12(13)10-15/h3-4,8H,2,5-7,9-10,14H2,1H3.
What are the key properties of (4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanamine?
(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanamine has a molecular weight of 220.32 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanamine is sourced from PubChem (CID 121199772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).