N'-(anthracen-9-ylmethyl)butane-1,4-diamine;dihydrochloride

C19H24Cl2N2 — CID 45263211

IUPACN'-(anthracen-9-ylmethyl)butane-1,4-diamine;dihydrochloride
SMILESCl.Cl.NCCCCNCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H22N2.2ClH/c20-11-5-6-12-21-14-19-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)19;;/h1-4,7-10,13,21H,5-6,11-12,14,20H2;2*1H
InChIKeySMKJNUOLUJELSZ-UHFFFAOYSA-N
MW351.32 g/mol
LogP4.67
Rot. Bonds6

About N'-(anthracen-9-ylmethyl)butane-1,4-diamine;dihydrochloride

N'-(anthracen-9-ylmethyl)butane-1,4-diamine;dihydrochloride (PubChem CID 45263211) has the molecular formula C19H24Cl2N2 and a molecular weight of 351.32 g/mol. Its IUPAC name is N'-(anthracen-9-ylmethyl)butane-1,4-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-(anthracen-9-ylmethyl)butane-1,4-diamine;dihydrochloride
PubChem CID45263211
Molecular FormulaC19H24Cl2N2
Molecular Weight351.32 g/mol
Exact Mass350.13
IUPAC NameN'-(anthracen-9-ylmethyl)butane-1,4-diamine;dihydrochloride
SMILESCl.Cl.NCCCCNCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H22N2.2ClH/c20-11-5-6-12-21-14-19-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)19;;/h1-4,7-10,13,21H,5-6,11-12,14,20H2;2*1H
InChIKeySMKJNUOLUJELSZ-UHFFFAOYSA-N
XLogP4.67
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 54.67
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)butane-1,4-diamine;dihydrochloride?
The IUPAC name of N'-(anthracen-9-ylmethyl)butane-1,4-diamine;dihydrochloride (CID 45263211) is N'-(anthracen-9-ylmethyl)butane-1,4-diamine;dihydrochloride.
What is the SMILES notation for N'-(anthracen-9-ylmethyl)butane-1,4-diamine;dihydrochloride?
The canonical SMILES for N'-(anthracen-9-ylmethyl)butane-1,4-diamine;dihydrochloride is Cl.Cl.NCCCCNCc1c2ccccc2cc2ccccc12.
What is the InChIKey of N'-(anthracen-9-ylmethyl)butane-1,4-diamine;dihydrochloride?
The InChIKey is SMKJNUOLUJELSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2.2ClH/c20-11-5-6-12-21-14-19-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)19;;/h1-4,7-10,13,21H,5-6,11-12,14,20H2;2*1H.
What are the key properties of N'-(anthracen-9-ylmethyl)butane-1,4-diamine;dihydrochloride?
N'-(anthracen-9-ylmethyl)butane-1,4-diamine;dihydrochloride has a molecular weight of 351.32 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(anthracen-9-ylmethyl)butane-1,4-diamine;dihydrochloride is sourced from PubChem (CID 45263211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).