3-chloro-N-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C13H18ClN — CID 62735993

IUPAC3-chloro-N-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCNC1CCCCc2ccc(Cl)cc21
InChIInChI=1S/C13H18ClN/c1-2-15-13-6-4-3-5-10-7-8-11(14)9-12(10)13/h7-9,13,15H,2-6H2,1H3
InChIKeyAXQPWCPMPRDAGA-UHFFFAOYSA-N
MW223.75 g/mol
LogP3.72
Rot. Bonds2

About 3-chloro-N-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

3-chloro-N-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 62735993) has the molecular formula C13H18ClN and a molecular weight of 223.75 g/mol. Its IUPAC name is 3-chloro-N-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name3-chloro-N-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID62735993
Molecular FormulaC13H18ClN
Molecular Weight223.75 g/mol
Exact Mass223.11
IUPAC Name3-chloro-N-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCNC1CCCCc2ccc(Cl)cc21
InChIInChI=1S/C13H18ClN/c1-2-15-13-6-4-3-5-10-7-8-11(14)9-12(10)13/h7-9,13,15H,2-6H2,1H3
InChIKeyAXQPWCPMPRDAGA-UHFFFAOYSA-N
XLogP3.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.75
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of 3-chloro-N-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 62735993) is 3-chloro-N-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for 3-chloro-N-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for 3-chloro-N-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is CCNC1CCCCc2ccc(Cl)cc21.
What is the InChIKey of 3-chloro-N-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is AXQPWCPMPRDAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN/c1-2-15-13-6-4-3-5-10-7-8-11(14)9-12(10)13/h7-9,13,15H,2-6H2,1H3.
What are the key properties of 3-chloro-N-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
3-chloro-N-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 223.75 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 62735993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).