N'-(anthracen-9-ylmethyl)ethane-1,2-diamine;dihydrochloride

C17H20Cl2N2 — CID 87739250

IUPACN'-(anthracen-9-ylmethyl)ethane-1,2-diamine;dihydrochloride
SMILESCl.Cl.NCCNCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C17H18N2.2ClH/c18-9-10-19-12-17-15-7-3-1-5-13(15)11-14-6-2-4-8-16(14)17;;/h1-8,11,19H,9-10,12,18H2;2*1H
InChIKeyNONDRTXLJRJESW-UHFFFAOYSA-N
MW323.27 g/mol
LogP3.88
Rot. Bonds4

About N'-(anthracen-9-ylmethyl)ethane-1,2-diamine;dihydrochloride

N'-(anthracen-9-ylmethyl)ethane-1,2-diamine;dihydrochloride (PubChem CID 87739250) has the molecular formula C17H20Cl2N2 and a molecular weight of 323.27 g/mol. Its IUPAC name is N'-(anthracen-9-ylmethyl)ethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-(anthracen-9-ylmethyl)ethane-1,2-diamine;dihydrochloride
PubChem CID87739250
Molecular FormulaC17H20Cl2N2
Molecular Weight323.27 g/mol
Exact Mass322.10
IUPAC NameN'-(anthracen-9-ylmethyl)ethane-1,2-diamine;dihydrochloride
SMILESCl.Cl.NCCNCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C17H18N2.2ClH/c18-9-10-19-12-17-15-7-3-1-5-13(15)11-14-6-2-4-8-16(14)17;;/h1-8,11,19H,9-10,12,18H2;2*1H
InChIKeyNONDRTXLJRJESW-UHFFFAOYSA-N
XLogP3.88
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(anthracen-9-ylmethyl)ethane-1,2-diamine;dihydrochloride?
The IUPAC name of N'-(anthracen-9-ylmethyl)ethane-1,2-diamine;dihydrochloride (CID 87739250) is N'-(anthracen-9-ylmethyl)ethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N'-(anthracen-9-ylmethyl)ethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N'-(anthracen-9-ylmethyl)ethane-1,2-diamine;dihydrochloride is Cl.Cl.NCCNCc1c2ccccc2cc2ccccc12.
What is the InChIKey of N'-(anthracen-9-ylmethyl)ethane-1,2-diamine;dihydrochloride?
The InChIKey is NONDRTXLJRJESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2.2ClH/c18-9-10-19-12-17-15-7-3-1-5-13(15)11-14-6-2-4-8-16(14)17;;/h1-8,11,19H,9-10,12,18H2;2*1H.
What are the key properties of N'-(anthracen-9-ylmethyl)ethane-1,2-diamine;dihydrochloride?
N'-(anthracen-9-ylmethyl)ethane-1,2-diamine;dihydrochloride has a molecular weight of 323.27 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(anthracen-9-ylmethyl)ethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 87739250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).