3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid

C14H19NO3 — CID 43774861

IUPAC3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid
SMILESCc1cccc2c1OCCCC2NCCC(=O)O
InChIInChI=1S/C14H19NO3/c1-10-4-2-5-11-12(15-8-7-13(16)17)6-3-9-18-14(10)11/h2,4-5,12,15H,3,6-9H2,1H3,(H,16,17)
InChIKeyJIOXTFUSLTYCAE-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.27
Rot. Bonds4

About 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid

3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid (PubChem CID 43774861) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid
PubChem CID43774861
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid
SMILESCc1cccc2c1OCCCC2NCCC(=O)O
InChIInChI=1S/C14H19NO3/c1-10-4-2-5-11-12(15-8-7-13(16)17)6-3-9-18-14(10)11/h2,4-5,12,15H,3,6-9H2,1H3,(H,16,17)
InChIKeyJIOXTFUSLTYCAE-UHFFFAOYSA-N
XLogP2.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethyl]acetamide
CID 43770391
N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine
CID 60888767
N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43759380
N-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide
CID 102676080
N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
CID 110478605
N-(cyclopentylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43775582
N-[2-(cyclohexen-1-yl)ethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43766388
9-methyl-N-(3-methylsulfinylbutyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 115894422
9-methyl-N-[(2-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 60912773
N-(2-methylpropyl)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide
CID 115920147
8-methyl-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 43511874
9-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 103931615

Frequently Asked Questions

What is the IUPAC name of 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid?
The IUPAC name of 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid (CID 43774861) is 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid?
The canonical SMILES for 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid is Cc1cccc2c1OCCCC2NCCC(=O)O.
What is the InChIKey of 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid?
The InChIKey is JIOXTFUSLTYCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-4-2-5-11-12(15-8-7-13(16)17)6-3-9-18-14(10)11/h2,4-5,12,15H,3,6-9H2,1H3,(H,16,17).
What are the key properties of 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid?
3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid is sourced from PubChem (CID 43774861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).