3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine

C13H20N2O — CID 84623732

IUPAC3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine
SMILESCc1cccc2c1OCCN(CCCN)C2
InChIInChI=1S/C13H20N2O/c1-11-4-2-5-12-10-15(7-3-6-14)8-9-16-13(11)12/h2,4-5H,3,6-10,14H2,1H3
InChIKeyKGGUZBHAIYWEAA-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.54
Rot. Bonds3

About 3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine

3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine (PubChem CID 84623732) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine.

Molecular Properties

Compound Name3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine
PubChem CID84623732
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine
SMILESCc1cccc2c1OCCN(CCCN)C2
InChIInChI=1S/C13H20N2O/c1-11-4-2-5-12-10-15(7-3-6-14)8-9-16-13(11)12/h2,4-5H,3,6-10,14H2,1H3
InChIKeyKGGUZBHAIYWEAA-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(9-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine
CID 84643454
4-(1,3-dihydroisoindol-2-yl)butan-1-amine
CID 62205174
4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
CID 68962885
6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)hexan-2-amine
CID 63189422
2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 82279835
3-(7-methyl-2,3-dihydroindol-1-yl)propan-1-amine
CID 83752989
4-(2-fluoroethyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56760529
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethylpentan-1-amine
CID 63192695
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 138021364
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-ol
CID 55160022
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-amine
CID 65247542

Frequently Asked Questions

What is the IUPAC name of 3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine?
The IUPAC name of 3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine (CID 84623732) is 3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine.
What is the SMILES notation for 3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine?
The canonical SMILES for 3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine is Cc1cccc2c1OCCN(CCCN)C2.
What is the InChIKey of 3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine?
The InChIKey is KGGUZBHAIYWEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-11-4-2-5-12-10-15(7-3-6-14)8-9-16-13(11)12/h2,4-5H,3,6-10,14H2,1H3.
What are the key properties of 3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine?
3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine has a molecular weight of 220.32 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine is sourced from PubChem (CID 84623732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).