N'-[3-(5-methyl-azacyclotridec-1-yl)propyl]propane-1,3-diamine

C19H41N3 — CID 163107103

IUPACN'-[3-(5-methyl-azacyclotridec-1-yl)propyl]propane-1,3-diamine
SMILESCC1CCCCCCCCN(CCCNCCCN)CCC1
InChIInChI=1S/C19H41N3/c1-19-11-6-4-2-3-5-7-16-22(17-8-12-19)18-10-15-21-14-9-13-20/h19,21H,2-18,20H2,1H3
InChIKeyAHCTVSPAOMGNOS-UHFFFAOYSA-N
MW311.56 g/mol
LogP3.78
Rot. Bonds7

About N'-[3-(5-methyl-azacyclotridec-1-yl)propyl]propane-1,3-diamine

N'-[3-(5-methyl-azacyclotridec-1-yl)propyl]propane-1,3-diamine (PubChem CID 163107103) has the molecular formula C19H41N3 and a molecular weight of 311.56 g/mol. Its IUPAC name is N'-[3-(5-methyl-azacyclotridec-1-yl)propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-(5-methyl-azacyclotridec-1-yl)propyl]propane-1,3-diamine
PubChem CID163107103
Molecular FormulaC19H41N3
Molecular Weight311.56 g/mol
Exact Mass311.33
IUPAC NameN'-[3-(5-methyl-azacyclotridec-1-yl)propyl]propane-1,3-diamine
SMILESCC1CCCCCCCCN(CCCNCCCN)CCC1
InChIInChI=1S/C19H41N3/c1-19-11-6-4-2-3-5-7-16-22(17-8-12-19)18-10-15-21-14-9-13-20/h19,21H,2-18,20H2,1H3
InChIKeyAHCTVSPAOMGNOS-UHFFFAOYSA-N
XLogP3.78
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.56
LogP ≤ 53.78
H-Bond Donors ≤ 52
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'-[3-(5-methyl-azacyclotridec-1-yl)propyl]propane-1,3-diamine?
The IUPAC name of N'-[3-(5-methyl-azacyclotridec-1-yl)propyl]propane-1,3-diamine (CID 163107103) is N'-[3-(5-methyl-azacyclotridec-1-yl)propyl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-(5-methyl-azacyclotridec-1-yl)propyl]propane-1,3-diamine?
The canonical SMILES for N'-[3-(5-methyl-azacyclotridec-1-yl)propyl]propane-1,3-diamine is CC1CCCCCCCCN(CCCNCCCN)CCC1.
What is the InChIKey of N'-[3-(5-methyl-azacyclotridec-1-yl)propyl]propane-1,3-diamine?
The InChIKey is AHCTVSPAOMGNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N3/c1-19-11-6-4-2-3-5-7-16-22(17-8-12-19)18-10-15-21-14-9-13-20/h19,21H,2-18,20H2,1H3.
What are the key properties of N'-[3-(5-methyl-azacyclotridec-1-yl)propyl]propane-1,3-diamine?
N'-[3-(5-methyl-azacyclotridec-1-yl)propyl]propane-1,3-diamine has a molecular weight of 311.56 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(5-methyl-azacyclotridec-1-yl)propyl]propane-1,3-diamine is sourced from PubChem (CID 163107103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).