4-N-[4-(anthracen-9-ylmethylamino)butyl]cyclohexane-1,4-diamine;hydrochloride

C25H34ClN3 — CID 45265604

IUPAC4-N-[4-(anthracen-9-ylmethylamino)butyl]cyclohexane-1,4-diamine;hydrochloride
SMILESCl.NC1CCC(NCCCCNCc2c3ccccc3cc3ccccc23)CC1
InChIInChI=1S/C25H33N3.ClH/c26-21-11-13-22(14-12-21)28-16-6-5-15-27-18-25-23-9-3-1-7-19(23)17-20-8-2-4-10-24(20)25;/h1-4,7-10,17,21-22,27-28H,5-6,11-16,18,26H2;1H
InChIKeyYQUFQUHQTOSXEV-UHFFFAOYSA-N
MW412.02 g/mol
LogP5.14
Rot. Bonds8

About 4-N-[4-(anthracen-9-ylmethylamino)butyl]cyclohexane-1,4-diamine;hydrochloride

4-N-[4-(anthracen-9-ylmethylamino)butyl]cyclohexane-1,4-diamine;hydrochloride (PubChem CID 45265604) has the molecular formula C25H34ClN3 and a molecular weight of 412.02 g/mol. Its IUPAC name is 4-N-[4-(anthracen-9-ylmethylamino)butyl]cyclohexane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-[4-(anthracen-9-ylmethylamino)butyl]cyclohexane-1,4-diamine;hydrochloride
PubChem CID45265604
Molecular FormulaC25H34ClN3
Molecular Weight412.02 g/mol
Exact Mass411.24
IUPAC Name4-N-[4-(anthracen-9-ylmethylamino)butyl]cyclohexane-1,4-diamine;hydrochloride
SMILESCl.NC1CCC(NCCCCNCc2c3ccccc3cc3ccccc23)CC1
InChIInChI=1S/C25H33N3.ClH/c26-21-11-13-22(14-12-21)28-16-6-5-15-27-18-25-23-9-3-1-7-19(23)17-20-8-2-4-10-24(20)25;/h1-4,7-10,17,21-22,27-28H,5-6,11-16,18,26H2;1H
InChIKeyYQUFQUHQTOSXEV-UHFFFAOYSA-N
XLogP5.14
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.02
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-N-[4-(anthracen-9-ylmethylamino)butyl]cyclohexane-1,4-diamine;hydrochloride?
The IUPAC name of 4-N-[4-(anthracen-9-ylmethylamino)butyl]cyclohexane-1,4-diamine;hydrochloride (CID 45265604) is 4-N-[4-(anthracen-9-ylmethylamino)butyl]cyclohexane-1,4-diamine;hydrochloride.
What is the SMILES notation for 4-N-[4-(anthracen-9-ylmethylamino)butyl]cyclohexane-1,4-diamine;hydrochloride?
The canonical SMILES for 4-N-[4-(anthracen-9-ylmethylamino)butyl]cyclohexane-1,4-diamine;hydrochloride is Cl.NC1CCC(NCCCCNCc2c3ccccc3cc3ccccc23)CC1.
What is the InChIKey of 4-N-[4-(anthracen-9-ylmethylamino)butyl]cyclohexane-1,4-diamine;hydrochloride?
The InChIKey is YQUFQUHQTOSXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3.ClH/c26-21-11-13-22(14-12-21)28-16-6-5-15-27-18-25-23-9-3-1-7-19(23)17-20-8-2-4-10-24(20)25;/h1-4,7-10,17,21-22,27-28H,5-6,11-16,18,26H2;1H.
What are the key properties of 4-N-[4-(anthracen-9-ylmethylamino)butyl]cyclohexane-1,4-diamine;hydrochloride?
4-N-[4-(anthracen-9-ylmethylamino)butyl]cyclohexane-1,4-diamine;hydrochloride has a molecular weight of 412.02 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(anthracen-9-ylmethylamino)butyl]cyclohexane-1,4-diamine;hydrochloride is sourced from PubChem (CID 45265604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).