(5S)-1-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C12H16ClNO — CID 79014415

IUPAC(5S)-1-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCOc1cc(Cl)c2c(c1)[C@@H](N)CCCC2
InChIInChI=1S/C12H16ClNO/c1-15-8-6-10-9(11(13)7-8)4-2-3-5-12(10)14/h6-7,12H,2-5,14H2,1H3/t12-/m0/s1
InChIKeySTLIFBPNHBDSDS-LBPRGKRZSA-N
MW225.72 g/mol
LogP3.07
Rot. Bonds1

About (5S)-1-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

(5S)-1-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 79014415) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is (5S)-1-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name(5S)-1-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID79014415
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name(5S)-1-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCOc1cc(Cl)c2c(c1)[C@@H](N)CCCC2
InChIInChI=1S/C12H16ClNO/c1-15-8-6-10-9(11(13)7-8)4-2-3-5-12(10)14/h6-7,12H,2-5,14H2,1H3/t12-/m0/s1
InChIKeySTLIFBPNHBDSDS-LBPRGKRZSA-N
XLogP3.07
TPSA35.25 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 ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5S)-1-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine 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 (5S)-1-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of (5S)-1-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 79014415) is (5S)-1-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for (5S)-1-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for (5S)-1-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is COc1cc(Cl)c2c(c1)[C@@H](N)CCCC2.
What is the InChIKey of (5S)-1-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is STLIFBPNHBDSDS-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-15-8-6-10-9(11(13)7-8)4-2-3-5-12(10)14/h6-7,12H,2-5,14H2,1H3/t12-/m0/s1.
What are the key properties of (5S)-1-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
(5S)-1-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 225.72 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 79014415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).