2,3,4,9-tetrahydro-1H-benzo[7]annulene-3,7-diamine

C11H16N2 — CID 141202815

IUPAC2,3,4,9-tetrahydro-1H-benzo[7]annulene-3,7-diamine
SMILESNC1=CCC2=C(C=C1)CC(N)CC2
InChIInChI=1S/C11H16N2/c12-10-4-1-8-2-6-11(13)7-9(8)3-5-10/h3-5,11H,1-2,6-7,12-13H2
InChIKeyRJNUJOSIYSXQJP-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.60
Rot. Bonds

About 2,3,4,9-tetrahydro-1H-benzo[7]annulene-3,7-diamine

2,3,4,9-tetrahydro-1H-benzo[7]annulene-3,7-diamine (PubChem CID 141202815) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2,3,4,9-tetrahydro-1H-benzo[7]annulene-3,7-diamine.

Molecular Properties

Compound Name2,3,4,9-tetrahydro-1H-benzo[7]annulene-3,7-diamine
PubChem CID141202815
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2,3,4,9-tetrahydro-1H-benzo[7]annulene-3,7-diamine
SMILESNC1=CCC2=C(C=C1)CC(N)CC2
InChIInChI=1S/C11H16N2/c12-10-4-1-8-2-6-11(13)7-9(8)3-5-10/h3-5,11H,1-2,6-7,12-13H2
InChIKeyRJNUJOSIYSXQJP-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,9-tetrahydro-1H-benzo[7]annulene-3,7-diamine?
The IUPAC name of 2,3,4,9-tetrahydro-1H-benzo[7]annulene-3,7-diamine (CID 141202815) is 2,3,4,9-tetrahydro-1H-benzo[7]annulene-3,7-diamine.
What is the SMILES notation for 2,3,4,9-tetrahydro-1H-benzo[7]annulene-3,7-diamine?
The canonical SMILES for 2,3,4,9-tetrahydro-1H-benzo[7]annulene-3,7-diamine is NC1=CCC2=C(C=C1)CC(N)CC2.
What is the InChIKey of 2,3,4,9-tetrahydro-1H-benzo[7]annulene-3,7-diamine?
The InChIKey is RJNUJOSIYSXQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c12-10-4-1-8-2-6-11(13)7-9(8)3-5-10/h3-5,11H,1-2,6-7,12-13H2.
What are the key properties of 2,3,4,9-tetrahydro-1H-benzo[7]annulene-3,7-diamine?
2,3,4,9-tetrahydro-1H-benzo[7]annulene-3,7-diamine has a molecular weight of 176.26 g/mol, XLogP of 1.60, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,9-tetrahydro-1H-benzo[7]annulene-3,7-diamine is sourced from PubChem (CID 141202815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).