9aH-benzo[7]annulen-7-ylmethanamine

C12H13N — CID 22769537

IUPAC9aH-benzo[7]annulen-7-ylmethanamine
SMILESNCC1=CC=C2C=CC=CC2C=C1
InChIInChI=1S/C12H13N/c13-9-10-5-7-11-3-1-2-4-12(11)8-6-10/h1-8,11H,9,13H2
InChIKeyHOABPHAAJOSKRE-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.11
Rot. Bonds1

About 9aH-benzo[7]annulen-7-ylmethanamine

9aH-benzo[7]annulen-7-ylmethanamine (PubChem CID 22769537) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 9aH-benzo[7]annulen-7-ylmethanamine.

Molecular Properties

Compound Name9aH-benzo[7]annulen-7-ylmethanamine
PubChem CID22769537
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name9aH-benzo[7]annulen-7-ylmethanamine
SMILESNCC1=CC=C2C=CC=CC2C=C1
InChIInChI=1S/C12H13N/c13-9-10-5-7-11-3-1-2-4-12(11)8-6-10/h1-8,11H,9,13H2
InChIKeyHOABPHAAJOSKRE-UHFFFAOYSA-N
XLogP2.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9aH-benzo[7]annulen-7-ylmethanamine?
The IUPAC name of 9aH-benzo[7]annulen-7-ylmethanamine (CID 22769537) is 9aH-benzo[7]annulen-7-ylmethanamine.
What is the SMILES notation for 9aH-benzo[7]annulen-7-ylmethanamine?
The canonical SMILES for 9aH-benzo[7]annulen-7-ylmethanamine is NCC1=CC=C2C=CC=CC2C=C1.
What is the InChIKey of 9aH-benzo[7]annulen-7-ylmethanamine?
The InChIKey is HOABPHAAJOSKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c13-9-10-5-7-11-3-1-2-4-12(11)8-6-10/h1-8,11H,9,13H2.
What are the key properties of 9aH-benzo[7]annulen-7-ylmethanamine?
9aH-benzo[7]annulen-7-ylmethanamine has a molecular weight of 171.24 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9aH-benzo[7]annulen-7-ylmethanamine is sourced from PubChem (CID 22769537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).