3-chloro-N-methyl-8,9-dihydro-7H-benzo[7]annulen-7-amine

C12H14ClN — CID 3046879

IUPAC3-chloro-N-methyl-8,9-dihydro-7H-benzo[7]annulen-7-amine
SMILESCNC1C=Cc2cc(Cl)ccc2CC1
InChIInChI=1S/C12H14ClN/c1-14-12-6-3-9-2-5-11(13)8-10(9)4-7-12/h2,4-5,7-8,12,14H,3,6H2,1H3
InChIKeyGAEIFXOKBZCGRL-UHFFFAOYSA-N
MW207.70 g/mol
LogP2.89
Rot. Bonds1

About 3-chloro-N-methyl-8,9-dihydro-7H-benzo[7]annulen-7-amine

3-chloro-N-methyl-8,9-dihydro-7H-benzo[7]annulen-7-amine (PubChem CID 3046879) has the molecular formula C12H14ClN and a molecular weight of 207.70 g/mol. Its IUPAC name is 3-chloro-N-methyl-8,9-dihydro-7H-benzo[7]annulen-7-amine.

Molecular Properties

Compound Name3-chloro-N-methyl-8,9-dihydro-7H-benzo[7]annulen-7-amine
PubChem CID3046879
Molecular FormulaC12H14ClN
Molecular Weight207.70 g/mol
Exact Mass207.08
IUPAC Name3-chloro-N-methyl-8,9-dihydro-7H-benzo[7]annulen-7-amine
SMILESCNC1C=Cc2cc(Cl)ccc2CC1
InChIInChI=1S/C12H14ClN/c1-14-12-6-3-9-2-5-11(13)8-10(9)4-7-12/h2,4-5,7-8,12,14H,3,6H2,1H3
InChIKeyGAEIFXOKBZCGRL-UHFFFAOYSA-N
XLogP2.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-8,9-dihydro-7H-benzo[7]annulen-7-amine?
The IUPAC name of 3-chloro-N-methyl-8,9-dihydro-7H-benzo[7]annulen-7-amine (CID 3046879) is 3-chloro-N-methyl-8,9-dihydro-7H-benzo[7]annulen-7-amine.
What is the SMILES notation for 3-chloro-N-methyl-8,9-dihydro-7H-benzo[7]annulen-7-amine?
The canonical SMILES for 3-chloro-N-methyl-8,9-dihydro-7H-benzo[7]annulen-7-amine is CNC1C=Cc2cc(Cl)ccc2CC1.
What is the InChIKey of 3-chloro-N-methyl-8,9-dihydro-7H-benzo[7]annulen-7-amine?
The InChIKey is GAEIFXOKBZCGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN/c1-14-12-6-3-9-2-5-11(13)8-10(9)4-7-12/h2,4-5,7-8,12,14H,3,6H2,1H3.
What are the key properties of 3-chloro-N-methyl-8,9-dihydro-7H-benzo[7]annulen-7-amine?
3-chloro-N-methyl-8,9-dihydro-7H-benzo[7]annulen-7-amine has a molecular weight of 207.70 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-8,9-dihydro-7H-benzo[7]annulen-7-amine is sourced from PubChem (CID 3046879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).