6,7,8,9-tetrahydro-5H-benzo[7]annulene-3,7-diamine

C11H16N2 — CID 67264025

IUPAC6,7,8,9-tetrahydro-5H-benzo[7]annulene-3,7-diamine
SMILESNc1ccc2c(c1)CCC(N)CC2
InChIInChI=1S/C11H16N2/c12-10-4-1-8-2-6-11(13)7-9(8)3-5-10/h2,6-7,10H,1,3-5,12-13H2
InChIKeyZKUSBUQDNKDURH-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.47
Rot. Bonds

About 6,7,8,9-tetrahydro-5H-benzo[7]annulene-3,7-diamine

6,7,8,9-tetrahydro-5H-benzo[7]annulene-3,7-diamine (PubChem CID 67264025) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 6,7,8,9-tetrahydro-5H-benzo[7]annulene-3,7-diamine.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-5H-benzo[7]annulene-3,7-diamine
PubChem CID67264025
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name6,7,8,9-tetrahydro-5H-benzo[7]annulene-3,7-diamine
SMILESNc1ccc2c(c1)CCC(N)CC2
InChIInChI=1S/C11H16N2/c12-10-4-1-8-2-6-11(13)7-9(8)3-5-10/h2,6-7,10H,1,3-5,12-13H2
InChIKeyZKUSBUQDNKDURH-UHFFFAOYSA-N
XLogP1.47
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 11116040
bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;hydrochloride
CID 91844882
7-fluoro-5,6,7,8-tetrahydronaphthalen-2-amine
CID 84652142
6-fluoro-5,6,7,8-tetrahydronaphthalen-2-amine
CID 84652141
7-amino-1,2,3,4-tetrahydronaphthalen-2-ol
CID 57416039
(6S)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-amine
CID 58289871
(2S)-2-N,2-N-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine
CID 58289882
3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
CID 66694887
(2S)-3-[(3-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-methylamino]propane-1,2-diol
CID 168876627
bicyclo[4.1.0]hepta-1(6),2,4-trien-3-amine
CID 163502937
1,2,3,4-tetrahydronaphthalene-1,7-diamine
CID 21256693
(2S)-7-bromo-1,2,3,4-tetrahydronaphthalen-2-amine
CID 86326564

Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydro-5H-benzo[7]annulene-3,7-diamine?
The IUPAC name of 6,7,8,9-tetrahydro-5H-benzo[7]annulene-3,7-diamine (CID 67264025) is 6,7,8,9-tetrahydro-5H-benzo[7]annulene-3,7-diamine.
What is the SMILES notation for 6,7,8,9-tetrahydro-5H-benzo[7]annulene-3,7-diamine?
The canonical SMILES for 6,7,8,9-tetrahydro-5H-benzo[7]annulene-3,7-diamine is Nc1ccc2c(c1)CCC(N)CC2.
What is the InChIKey of 6,7,8,9-tetrahydro-5H-benzo[7]annulene-3,7-diamine?
The InChIKey is ZKUSBUQDNKDURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c12-10-4-1-8-2-6-11(13)7-9(8)3-5-10/h2,6-7,10H,1,3-5,12-13H2.
What are the key properties of 6,7,8,9-tetrahydro-5H-benzo[7]annulene-3,7-diamine?
6,7,8,9-tetrahydro-5H-benzo[7]annulene-3,7-diamine has a molecular weight of 176.26 g/mol, XLogP of 1.47, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydro-5H-benzo[7]annulene-3,7-diamine is sourced from PubChem (CID 67264025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).