N'-benzylethane-1,2-diamine;dihydrochloride

C9H16Cl2N2 — CID 161258578

IUPACN'-benzylethane-1,2-diamine;dihydrochloride
SMILESCl.Cl.NCCNCc1ccccc1
InChIInChI=1S/C9H14N2.2ClH/c10-6-7-11-8-9-4-2-1-3-5-9;;/h1-5,11H,6-8,10H2;2*1H
InChIKeyVCGHQGQVLYJHFD-UHFFFAOYSA-N
MW223.15 g/mol
LogP1.58
Rot. Bonds4

About N'-benzylethane-1,2-diamine;dihydrochloride

N'-benzylethane-1,2-diamine;dihydrochloride (PubChem CID 161258578) has the molecular formula C9H16Cl2N2 and a molecular weight of 223.15 g/mol. Its IUPAC name is N'-benzylethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-benzylethane-1,2-diamine;dihydrochloride
PubChem CID161258578
Molecular FormulaC9H16Cl2N2
Molecular Weight223.15 g/mol
Exact Mass222.07
IUPAC NameN'-benzylethane-1,2-diamine;dihydrochloride
SMILESCl.Cl.NCCNCc1ccccc1
InChIInChI=1S/C9H14N2.2ClH/c10-6-7-11-8-9-4-2-1-3-5-9;;/h1-5,11H,6-8,10H2;2*1H
InChIKeyVCGHQGQVLYJHFD-UHFFFAOYSA-N
XLogP1.58
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N'-benzylethane-1,2-diamine;dihydrochloride?
The IUPAC name of N'-benzylethane-1,2-diamine;dihydrochloride (CID 161258578) is N'-benzylethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N'-benzylethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N'-benzylethane-1,2-diamine;dihydrochloride is Cl.Cl.NCCNCc1ccccc1.
What is the InChIKey of N'-benzylethane-1,2-diamine;dihydrochloride?
The InChIKey is VCGHQGQVLYJHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2.2ClH/c10-6-7-11-8-9-4-2-1-3-5-9;;/h1-5,11H,6-8,10H2;2*1H.
What are the key properties of N'-benzylethane-1,2-diamine;dihydrochloride?
N'-benzylethane-1,2-diamine;dihydrochloride has a molecular weight of 223.15 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzylethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 161258578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).