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

C25H35N3 — CID 24854444

IUPACN'-[4-(anthracen-9-ylmethylamino)butyl]-N-ethylbutane-1,4-diamine
SMILESCCNCCCCNCCCCNCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H35N3/c1-2-26-15-7-8-16-27-17-9-10-18-28-20-25-23-13-5-3-11-21(23)19-22-12-4-6-14-24(22)25/h3-6,11-14,19,26-28H,2,7-10,15-18,20H2,1H3
InChIKeyQZDQDSKRTXBGGT-UHFFFAOYSA-N
MW377.58 g/mol
LogP4.84
Rot. Bonds13

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

N'-[4-(anthracen-9-ylmethylamino)butyl]-N-ethylbutane-1,4-diamine (PubChem CID 24854444) has the molecular formula C25H35N3 and a molecular weight of 377.58 g/mol. Its IUPAC name is N'-[4-(anthracen-9-ylmethylamino)butyl]-N-ethylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[4-(anthracen-9-ylmethylamino)butyl]-N-ethylbutane-1,4-diamine
PubChem CID24854444
Molecular FormulaC25H35N3
Molecular Weight377.58 g/mol
Exact Mass377.28
IUPAC NameN'-[4-(anthracen-9-ylmethylamino)butyl]-N-ethylbutane-1,4-diamine
SMILESCCNCCCCNCCCCNCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H35N3/c1-2-26-15-7-8-16-27-17-9-10-18-28-20-25-23-13-5-3-11-21(23)19-22-12-4-6-14-24(22)25/h3-6,11-14,19,26-28H,2,7-10,15-18,20H2,1H3
InChIKeyQZDQDSKRTXBGGT-UHFFFAOYSA-N
XLogP4.84
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.58
LogP ≤ 54.84
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]-N-ethylbutane-1,4-diamine?
The IUPAC name of N'-[4-(anthracen-9-ylmethylamino)butyl]-N-ethylbutane-1,4-diamine (CID 24854444) is N'-[4-(anthracen-9-ylmethylamino)butyl]-N-ethylbutane-1,4-diamine.
What is the SMILES notation for N'-[4-(anthracen-9-ylmethylamino)butyl]-N-ethylbutane-1,4-diamine?
The canonical SMILES for N'-[4-(anthracen-9-ylmethylamino)butyl]-N-ethylbutane-1,4-diamine is CCNCCCCNCCCCNCc1c2ccccc2cc2ccccc12.
What is the InChIKey of N'-[4-(anthracen-9-ylmethylamino)butyl]-N-ethylbutane-1,4-diamine?
The InChIKey is QZDQDSKRTXBGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3/c1-2-26-15-7-8-16-27-17-9-10-18-28-20-25-23-13-5-3-11-21(23)19-22-12-4-6-14-24(22)25/h3-6,11-14,19,26-28H,2,7-10,15-18,20H2,1H3.
What are the key properties of N'-[4-(anthracen-9-ylmethylamino)butyl]-N-ethylbutane-1,4-diamine?
N'-[4-(anthracen-9-ylmethylamino)butyl]-N-ethylbutane-1,4-diamine has a molecular weight of 377.58 g/mol, XLogP of 4.84, 13 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]-N-ethylbutane-1,4-diamine is sourced from PubChem (CID 24854444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).