N,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine

C12H17NO — CID 134221166

IUPACN,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine
SMILESCNC1CCOCc2ccc(C)cc21
InChIInChI=1S/C12H17NO/c1-9-3-4-10-8-14-6-5-12(13-2)11(10)7-9/h3-4,7,12-13H,5-6,8H2,1-2H3
InChIKeyHNXXRALRCXFYBP-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.18
Rot. Bonds1

About N,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine

N,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine (PubChem CID 134221166) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is N,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine.

Molecular Properties

Compound NameN,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine
PubChem CID134221166
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC NameN,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine
SMILESCNC1CCOCc2ccc(C)cc21
InChIInChI=1S/C12H17NO/c1-9-3-4-10-8-14-6-5-12(13-2)11(10)7-9/h3-4,7,12-13H,5-6,8H2,1-2H3
InChIKeyHNXXRALRCXFYBP-UHFFFAOYSA-N
XLogP2.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine?
The IUPAC name of N,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine (CID 134221166) is N,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine.
What is the SMILES notation for N,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine?
The canonical SMILES for N,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine is CNC1CCOCc2ccc(C)cc21.
What is the InChIKey of N,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine?
The InChIKey is HNXXRALRCXFYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-3-4-10-8-14-6-5-12(13-2)11(10)7-9/h3-4,7,12-13H,5-6,8H2,1-2H3.
What are the key properties of N,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine?
N,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine has a molecular weight of 191.27 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine is sourced from PubChem (CID 134221166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).