N'-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine

C23H31N3 — CID 10360469

IUPACN'-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine
SMILESNCCCCNCCCCNCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H31N3/c24-13-5-6-14-25-15-7-8-16-26-18-23-21-11-3-1-9-19(21)17-20-10-2-4-12-22(20)23/h1-4,9-12,17,25-26H,5-8,13-16,18,24H2
InChIKeyUNVARUKLODXTBJ-UHFFFAOYSA-N
MW349.52 g/mol
LogP4.19
Rot. Bonds11

About N'-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine

N'-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine (PubChem CID 10360469) has the molecular formula C23H31N3 and a molecular weight of 349.52 g/mol. Its IUPAC name is N'-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine
PubChem CID10360469
Molecular FormulaC23H31N3
Molecular Weight349.52 g/mol
Exact Mass349.25
IUPAC NameN'-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine
SMILESNCCCCNCCCCNCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H31N3/c24-13-5-6-14-25-15-7-8-16-26-18-23-21-11-3-1-9-19(21)17-20-10-2-4-12-22(20)23/h1-4,9-12,17,25-26H,5-8,13-16,18,24H2
InChIKeyUNVARUKLODXTBJ-UHFFFAOYSA-N
XLogP4.19
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.19
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 N'-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine?
The IUPAC name of N'-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine (CID 10360469) is N'-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine.
What is the SMILES notation for N'-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine?
The canonical SMILES for N'-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine is NCCCCNCCCCNCc1c2ccccc2cc2ccccc12.
What is the InChIKey of N'-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine?
The InChIKey is UNVARUKLODXTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3/c24-13-5-6-14-25-15-7-8-16-26-18-23-21-11-3-1-9-19(21)17-20-10-2-4-12-22(20)23/h1-4,9-12,17,25-26H,5-8,13-16,18,24H2.
What are the key properties of N'-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine?
N'-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine has a molecular weight of 349.52 g/mol, XLogP of 4.19, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine is sourced from PubChem (CID 10360469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).