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

C13H19NO — CID 134221144

IUPACN,N,7-trimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine
SMILESCc1ccc2c(c1)C(N(C)C)CCOC2
InChIInChI=1S/C13H19NO/c1-10-4-5-11-9-15-7-6-13(14(2)3)12(11)8-10/h4-5,8,13H,6-7,9H2,1-3H3
InChIKeyVHMRLCFWCQLEKI-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.52
Rot. Bonds1

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

N,N,7-trimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine (PubChem CID 134221144) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is N,N,7-trimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine.

Molecular Properties

Compound NameN,N,7-trimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine
PubChem CID134221144
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC NameN,N,7-trimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine
SMILESCc1ccc2c(c1)C(N(C)C)CCOC2
InChIInChI=1S/C13H19NO/c1-10-4-5-11-9-15-7-6-13(14(2)3)12(11)8-10/h4-5,8,13H,6-7,9H2,1-3H3
InChIKeyVHMRLCFWCQLEKI-UHFFFAOYSA-N
XLogP2.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N,7-trimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine?
The IUPAC name of N,N,7-trimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine (CID 134221144) is N,N,7-trimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine.
What is the SMILES notation for N,N,7-trimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine?
The canonical SMILES for N,N,7-trimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine is Cc1ccc2c(c1)C(N(C)C)CCOC2.
What is the InChIKey of N,N,7-trimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine?
The InChIKey is VHMRLCFWCQLEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-10-4-5-11-9-15-7-6-13(14(2)3)12(11)8-10/h4-5,8,13H,6-7,9H2,1-3H3.
What are the key properties of N,N,7-trimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine?
N,N,7-trimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine has a molecular weight of 205.30 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,7-trimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine is sourced from PubChem (CID 134221144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).