(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine

C11H14ClNO — CID 82241614

IUPAC(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine
SMILESNCC1CCCOc2c(Cl)cccc21
InChIInChI=1S/C11H14ClNO/c12-10-5-1-4-9-8(7-13)3-2-6-14-11(9)10/h1,4-5,8H,2-3,6-7,13H2
InChIKeyPATJJILUAHTKHU-UHFFFAOYSA-N
MW211.69 g/mol
LogP2.55
Rot. Bonds1

About (9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine

(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine (PubChem CID 82241614) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is (9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine.

Molecular Properties

Compound Name(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine
PubChem CID82241614
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine
SMILESNCC1CCCOc2c(Cl)cccc21
InChIInChI=1S/C11H14ClNO/c12-10-5-1-4-9-8(7-13)3-2-6-14-11(9)10/h1,4-5,8H,2-3,6-7,13H2
InChIKeyPATJJILUAHTKHU-UHFFFAOYSA-N
XLogP2.55
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine?
The IUPAC name of (9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine (CID 82241614) is (9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine.
What is the SMILES notation for (9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine?
The canonical SMILES for (9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine is NCC1CCCOc2c(Cl)cccc21.
What is the InChIKey of (9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine?
The InChIKey is PATJJILUAHTKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c12-10-5-1-4-9-8(7-13)3-2-6-14-11(9)10/h1,4-5,8H,2-3,6-7,13H2.
What are the key properties of (9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine?
(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine has a molecular weight of 211.69 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine is sourced from PubChem (CID 82241614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).