9-chloro-N,6-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C12H16ClNO — CID 43512693

IUPAC9-chloro-N,6-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCNC1CCCOc2c(Cl)ccc(C)c21
InChIInChI=1S/C12H16ClNO/c1-8-5-6-9(13)12-11(8)10(14-2)4-3-7-15-12/h5-6,10,14H,3-4,7H2,1-2H3
InChIKeyQLVVXLWNAMSRGC-UHFFFAOYSA-N
MW225.72 g/mol
LogP3.08
Rot. Bonds1

About 9-chloro-N,6-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

9-chloro-N,6-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43512693) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 9-chloro-N,6-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-chloro-N,6-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43512693
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name9-chloro-N,6-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCNC1CCCOc2c(Cl)ccc(C)c21
InChIInChI=1S/C12H16ClNO/c1-8-5-6-9(13)12-11(8)10(14-2)4-3-7-15-12/h5-6,10,14H,3-4,7H2,1-2H3
InChIKeyQLVVXLWNAMSRGC-UHFFFAOYSA-N
XLogP3.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-N,6-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-chloro-N,6-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43512693) is 9-chloro-N,6-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-chloro-N,6-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-chloro-N,6-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CNC1CCCOc2c(Cl)ccc(C)c21.
What is the InChIKey of 9-chloro-N,6-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is QLVVXLWNAMSRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-8-5-6-9(13)12-11(8)10(14-2)4-3-7-15-12/h5-6,10,14H,3-4,7H2,1-2H3.
What are the key properties of 9-chloro-N,6-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-chloro-N,6-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 225.72 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-N,6-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43512693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).