4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)benzene-1,3-diamine

C17H20N2 — CID 19849900

IUPAC4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)benzene-1,3-diamine
SMILESNc1ccc(-c2cccc3c2CCCCC3)c(N)c1
InChIInChI=1S/C17H20N2/c18-13-9-10-16(17(19)11-13)15-8-4-6-12-5-2-1-3-7-14(12)15/h4,6,8-11H,1-3,5,7,18-19H2
InChIKeyKSKQJYGRINJZRV-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.79
Rot. Bonds1

About 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)benzene-1,3-diamine

4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)benzene-1,3-diamine (PubChem CID 19849900) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)benzene-1,3-diamine
PubChem CID19849900
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)benzene-1,3-diamine
SMILESNc1ccc(-c2cccc3c2CCCCC3)c(N)c1
InChIInChI=1S/C17H20N2/c18-13-9-10-16(17(19)11-13)15-8-4-6-12-5-2-1-3-7-14(12)15/h4,6,8-11H,1-3,5,7,18-19H2
InChIKeyKSKQJYGRINJZRV-UHFFFAOYSA-N
XLogP3.79
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)benzene-1,3-diamine?
The IUPAC name of 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)benzene-1,3-diamine (CID 19849900) is 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)benzene-1,3-diamine?
The canonical SMILES for 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)benzene-1,3-diamine is Nc1ccc(-c2cccc3c2CCCCC3)c(N)c1.
What is the InChIKey of 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)benzene-1,3-diamine?
The InChIKey is KSKQJYGRINJZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2/c18-13-9-10-16(17(19)11-13)15-8-4-6-12-5-2-1-3-7-14(12)15/h4,6,8-11H,1-3,5,7,18-19H2.
What are the key properties of 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)benzene-1,3-diamine?
4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)benzene-1,3-diamine has a molecular weight of 252.36 g/mol, XLogP of 3.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)benzene-1,3-diamine is sourced from PubChem (CID 19849900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).