N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,4-diamine

C22H29N3 — CID 10950341

IUPACN'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,4-diamine
SMILESNCCCCNCCCNCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C22H29N3/c23-12-5-6-13-24-14-7-15-25-17-22-20-10-3-1-8-18(20)16-19-9-2-4-11-21(19)22/h1-4,8-11,16,24-25H,5-7,12-15,17,23H2
InChIKeyMFXDHZLUEDOFRY-UHFFFAOYSA-N
MW335.50 g/mol
LogP3.80
Rot. Bonds10

About N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,4-diamine

N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,4-diamine (PubChem CID 10950341) has the molecular formula C22H29N3 and a molecular weight of 335.50 g/mol. Its IUPAC name is N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,4-diamine
PubChem CID10950341
Molecular FormulaC22H29N3
Molecular Weight335.50 g/mol
Exact Mass335.24
IUPAC NameN'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,4-diamine
SMILESNCCCCNCCCNCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C22H29N3/c23-12-5-6-13-24-14-7-15-25-17-22-20-10-3-1-8-18(20)16-19-9-2-4-11-21(19)22/h1-4,8-11,16,24-25H,5-7,12-15,17,23H2
InChIKeyMFXDHZLUEDOFRY-UHFFFAOYSA-N
XLogP3.80
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 53.80
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'}

Analyze N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,4-diamine?
The IUPAC name of N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,4-diamine (CID 10950341) is N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,4-diamine.
What is the SMILES notation for N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,4-diamine?
The canonical SMILES for N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,4-diamine is NCCCCNCCCNCc1c2ccccc2cc2ccccc12.
What is the InChIKey of N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,4-diamine?
The InChIKey is MFXDHZLUEDOFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3/c23-12-5-6-13-24-14-7-15-25-17-22-20-10-3-1-8-18(20)16-19-9-2-4-11-21(19)22/h1-4,8-11,16,24-25H,5-7,12-15,17,23H2.
What are the key properties of N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,4-diamine?
N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,4-diamine has a molecular weight of 335.50 g/mol, XLogP of 3.80, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(anthracen-9-ylmethylamino)propyl]butane-1,4-diamine is sourced from PubChem (CID 10950341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).