2-bicyclo[4.4.1]undeca-2,4,6(11),7,9-pentaenylmethanamine

C12H13N — CID 142131681

IUPAC2-bicyclo[4.4.1]undeca-2,4,6(11),7,9-pentaenylmethanamine
SMILESNCC1=CC=CC2=CC1C=CC=C2
InChIInChI=1S/C12H13N/c13-9-12-7-3-5-10-4-1-2-6-11(12)8-10/h1-8,11H,9,13H2
InChIKeyDEQQJTBHZPYNGO-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.11
Rot. Bonds1

About 2-bicyclo[4.4.1]undeca-2,4,6(11),7,9-pentaenylmethanamine

2-bicyclo[4.4.1]undeca-2,4,6(11),7,9-pentaenylmethanamine (PubChem CID 142131681) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-bicyclo[4.4.1]undeca-2,4,6(11),7,9-pentaenylmethanamine.

Molecular Properties

Compound Name2-bicyclo[4.4.1]undeca-2,4,6(11),7,9-pentaenylmethanamine
PubChem CID142131681
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name2-bicyclo[4.4.1]undeca-2,4,6(11),7,9-pentaenylmethanamine
SMILESNCC1=CC=CC2=CC1C=CC=C2
InChIInChI=1S/C12H13N/c13-9-12-7-3-5-10-4-1-2-6-11(12)8-10/h1-8,11H,9,13H2
InChIKeyDEQQJTBHZPYNGO-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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Related Compounds

5-methylbicyclo[4.4.1]undeca-1(11),2,4,7,9-pentaene
CID 142275224
9aH-benzo[7]annulen-5-ylmethanamine
CID 88809253
3a,7a-dihydro-1,2-benzothiazol-7-ylmethanamine
CID 112712028
[7-(aminomethyl)-3a,7a-dihydro-1-benzofuran-2-yl]methanol
CID 112712254
4-methylbicyclo[4.4.1]undeca-1(11),2,4,7,9-pentaene
CID 142131498
8aH-cyclohepta[b]furan-2-ylmethanamine
CID 87962525
3a,7a-dihydro-1,2-benzoxazol-7-ylmethanamine
CID 112711875
2-ethyl-3aH-indene
CID 23399067
[(1R)-5-fluoro-2-bicyclo[4.1.0]hepta-2,4,6-trienyl]methanamine
CID 155573791
3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-ylmethanamine
CID 67683528
4aH-benzo[7]annulene;(E)-but-2-enedioic acid
CID 88793370
2-(1,2-dimethyl-3a,7a-dihydroindol-7-yl)ethanamine
CID 112712523

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[4.4.1]undeca-2,4,6(11),7,9-pentaenylmethanamine?
The IUPAC name of 2-bicyclo[4.4.1]undeca-2,4,6(11),7,9-pentaenylmethanamine (CID 142131681) is 2-bicyclo[4.4.1]undeca-2,4,6(11),7,9-pentaenylmethanamine.
What is the SMILES notation for 2-bicyclo[4.4.1]undeca-2,4,6(11),7,9-pentaenylmethanamine?
The canonical SMILES for 2-bicyclo[4.4.1]undeca-2,4,6(11),7,9-pentaenylmethanamine is NCC1=CC=CC2=CC1C=CC=C2.
What is the InChIKey of 2-bicyclo[4.4.1]undeca-2,4,6(11),7,9-pentaenylmethanamine?
The InChIKey is DEQQJTBHZPYNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c13-9-12-7-3-5-10-4-1-2-6-11(12)8-10/h1-8,11H,9,13H2.
What are the key properties of 2-bicyclo[4.4.1]undeca-2,4,6(11),7,9-pentaenylmethanamine?
2-bicyclo[4.4.1]undeca-2,4,6(11),7,9-pentaenylmethanamine 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 2-bicyclo[4.4.1]undeca-2,4,6(11),7,9-pentaenylmethanamine is sourced from PubChem (CID 142131681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).