2-(2,2-dimethyl-4,5-dihydro-3H-1-benzoxepin-7-yl)propan-1-amine

C15H23NO — CID 117096978

IUPAC2-(2,2-dimethyl-4,5-dihydro-3H-1-benzoxepin-7-yl)propan-1-amine
SMILESCC(CN)c1ccc2c(c1)CCCC(C)(C)O2
InChIInChI=1S/C15H23NO/c1-11(10-16)12-6-7-14-13(9-12)5-4-8-15(2,3)17-14/h6-7,9,11H,4-5,8,10,16H2,1-3H3
InChIKeyWCGZKXKCYJWZSF-UHFFFAOYSA-N
MW233.35 g/mol
LogP3.24
Rot. Bonds2

About 2-(2,2-dimethyl-4,5-dihydro-3H-1-benzoxepin-7-yl)propan-1-amine

2-(2,2-dimethyl-4,5-dihydro-3H-1-benzoxepin-7-yl)propan-1-amine (PubChem CID 117096978) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4,5-dihydro-3H-1-benzoxepin-7-yl)propan-1-amine.

Molecular Properties

Compound Name2-(2,2-dimethyl-4,5-dihydro-3H-1-benzoxepin-7-yl)propan-1-amine
PubChem CID117096978
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name2-(2,2-dimethyl-4,5-dihydro-3H-1-benzoxepin-7-yl)propan-1-amine
SMILESCC(CN)c1ccc2c(c1)CCCC(C)(C)O2
InChIInChI=1S/C15H23NO/c1-11(10-16)12-6-7-14-13(9-12)5-4-8-15(2,3)17-14/h6-7,9,11H,4-5,8,10,16H2,1-3H3
InChIKeyWCGZKXKCYJWZSF-UHFFFAOYSA-N
XLogP3.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(2,2-dimethyl-4,5-dihydro-3H-1-benzoxepin-7-yl)ethanol
CID 117097087
(1R)-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanamine
CID 42129765
3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butanoic acid
CID 117097127
(2R)-2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methoxyacetic acid
CID 129394553
3-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanal
CID 117311166
(2,2-dimethyl-3,4-dihydrochromen-6-yl)methanesulfonyl chloride
CID 84713972
6-chloro-2,2-dimethyl-3,4-dihydrochromene
CID 11769444
3-amino-2-(2,2-dimethyl-3,4-dihydrochromen-7-yl)propanoic acid
CID 117376382
2-amino-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid
CID 117376321
2-amino-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-1-one
CID 84696853
6-benzyl-2,2-dimethyl-3,4-dihydrochromene
CID 16729493
ethane;6-fluoro-2,2-dimethyl-3,4-dihydrochromene
CID 143131950

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-4,5-dihydro-3H-1-benzoxepin-7-yl)propan-1-amine?
The IUPAC name of 2-(2,2-dimethyl-4,5-dihydro-3H-1-benzoxepin-7-yl)propan-1-amine (CID 117096978) is 2-(2,2-dimethyl-4,5-dihydro-3H-1-benzoxepin-7-yl)propan-1-amine.
What is the SMILES notation for 2-(2,2-dimethyl-4,5-dihydro-3H-1-benzoxepin-7-yl)propan-1-amine?
The canonical SMILES for 2-(2,2-dimethyl-4,5-dihydro-3H-1-benzoxepin-7-yl)propan-1-amine is CC(CN)c1ccc2c(c1)CCCC(C)(C)O2.
What is the InChIKey of 2-(2,2-dimethyl-4,5-dihydro-3H-1-benzoxepin-7-yl)propan-1-amine?
The InChIKey is WCGZKXKCYJWZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-11(10-16)12-6-7-14-13(9-12)5-4-8-15(2,3)17-14/h6-7,9,11H,4-5,8,10,16H2,1-3H3.
What are the key properties of 2-(2,2-dimethyl-4,5-dihydro-3H-1-benzoxepin-7-yl)propan-1-amine?
2-(2,2-dimethyl-4,5-dihydro-3H-1-benzoxepin-7-yl)propan-1-amine has a molecular weight of 233.35 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-4,5-dihydro-3H-1-benzoxepin-7-yl)propan-1-amine is sourced from PubChem (CID 117096978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).