8,9-dimethyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C15H23NO — CID 43512197

IUPAC8,9-dimethyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCCNC1CCCOc2c1ccc(C)c2C
InChIInChI=1S/C15H23NO/c1-4-9-16-14-6-5-10-17-15-12(3)11(2)7-8-13(14)15/h7-8,14,16H,4-6,9-10H2,1-3H3
InChIKeyLAFLIOBCMBCTHF-UHFFFAOYSA-N
MW233.35 g/mol
LogP3.52
Rot. Bonds3

About 8,9-dimethyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

8,9-dimethyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43512197) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 8,9-dimethyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8,9-dimethyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43512197
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name8,9-dimethyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCCNC1CCCOc2c1ccc(C)c2C
InChIInChI=1S/C15H23NO/c1-4-9-16-14-6-5-10-17-15-12(3)11(2)7-8-13(14)15/h7-8,14,16H,4-6,9-10H2,1-3H3
InChIKeyLAFLIOBCMBCTHF-UHFFFAOYSA-N
XLogP3.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(8,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)hydrazine
CID 82241454
N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43759380
8-methyl-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 43511874
8-fluoro-7-methyl-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 107659828
9-fluoro-6-methyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 64855372
8-methyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79983235
N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine
CID 60888767
9-bromo-7-chloro-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512564
6-methyl-9-propan-2-yl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512627
3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid
CID 43774861
7-methyl-N-propyl-2,3-dihydro-1-benzofuran-3-amine
CID 43511879
8-ethyl-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 43512680

Frequently Asked Questions

What is the IUPAC name of 8,9-dimethyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8,9-dimethyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43512197) is 8,9-dimethyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8,9-dimethyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8,9-dimethyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CCCNC1CCCOc2c1ccc(C)c2C.
What is the InChIKey of 8,9-dimethyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is LAFLIOBCMBCTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-4-9-16-14-6-5-10-17-15-12(3)11(2)7-8-13(14)15/h7-8,14,16H,4-6,9-10H2,1-3H3.
What are the key properties of 8,9-dimethyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8,9-dimethyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 233.35 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43512197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).