N'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride

C19H32Cl3N3 — CID 11596668

IUPACN'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride
SMILESCl.Cl.Cl.NCCCCNCCCCNCc1cccc2ccccc12
InChIInChI=1S/C19H29N3.3ClH/c20-12-3-4-13-21-14-5-6-15-22-16-18-10-7-9-17-8-1-2-11-19(17)18;;;/h1-2,7-11,21-22H,3-6,12-16,20H2;3*1H
InChIKeyWPOOBYUSIRWCNS-UHFFFAOYSA-N
MW408.85 g/mol
LogP4.30
Rot. Bonds11

About N'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride

N'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride (PubChem CID 11596668) has the molecular formula C19H32Cl3N3 and a molecular weight of 408.85 g/mol. Its IUPAC name is N'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride.

Molecular Properties

Compound NameN'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride
PubChem CID11596668
Molecular FormulaC19H32Cl3N3
Molecular Weight408.85 g/mol
Exact Mass407.17
IUPAC NameN'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride
SMILESCl.Cl.Cl.NCCCCNCCCCNCc1cccc2ccccc12
InChIInChI=1S/C19H29N3.3ClH/c20-12-3-4-13-21-14-5-6-15-22-16-18-10-7-9-17-8-1-2-11-19(17)18;;;/h1-2,7-11,21-22H,3-6,12-16,20H2;3*1H
InChIKeyWPOOBYUSIRWCNS-UHFFFAOYSA-N
XLogP4.30
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride?
The IUPAC name of N'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride (CID 11596668) is N'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride.
What is the SMILES notation for N'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride?
The canonical SMILES for N'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride is Cl.Cl.Cl.NCCCCNCCCCNCc1cccc2ccccc12.
What is the InChIKey of N'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride?
The InChIKey is WPOOBYUSIRWCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3.3ClH/c20-12-3-4-13-21-14-5-6-15-22-16-18-10-7-9-17-8-1-2-11-19(17)18;;;/h1-2,7-11,21-22H,3-6,12-16,20H2;3*1H.
What are the key properties of N'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride?
N'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride has a molecular weight of 408.85 g/mol, XLogP of 4.30, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride is sourced from PubChem (CID 11596668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).