N'-[3-[3-(azacyclotridec-1-yl)propylamino]propyl]butane-1,4-diamine

C22H48N4 — CID 10992253

IUPACN'-[3-[3-(azacyclotridec-1-yl)propylamino]propyl]butane-1,4-diamine
SMILESNCCCCNCCCNCCCN1CCCCCCCCCCCC1
InChIInChI=1S/C22H48N4/c23-15-9-10-16-24-17-13-18-25-19-14-22-26-20-11-7-5-3-1-2-4-6-8-12-21-26/h24-25H,1-23H2
InChIKeyDBQNTHUKHDHWIV-UHFFFAOYSA-N
MW368.65 g/mol
LogP3.90
Rot. Bonds12

About N'-[3-[3-(azacyclotridec-1-yl)propylamino]propyl]butane-1,4-diamine

N'-[3-[3-(azacyclotridec-1-yl)propylamino]propyl]butane-1,4-diamine (PubChem CID 10992253) has the molecular formula C22H48N4 and a molecular weight of 368.65 g/mol. Its IUPAC name is N'-[3-[3-(azacyclotridec-1-yl)propylamino]propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[3-[3-(azacyclotridec-1-yl)propylamino]propyl]butane-1,4-diamine
PubChem CID10992253
Molecular FormulaC22H48N4
Molecular Weight368.65 g/mol
Exact Mass368.39
IUPAC NameN'-[3-[3-(azacyclotridec-1-yl)propylamino]propyl]butane-1,4-diamine
SMILESNCCCCNCCCNCCCN1CCCCCCCCCCCC1
InChIInChI=1S/C22H48N4/c23-15-9-10-16-24-17-13-18-25-19-14-22-26-20-11-7-5-3-1-2-4-6-8-12-21-26/h24-25H,1-23H2
InChIKeyDBQNTHUKHDHWIV-UHFFFAOYSA-N
XLogP3.90
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.65
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[6-(azepan-1-yl)hexyl]hexane-1,6-diamine;ethane
CID 142304743
4-piperidin-1-yl-N-(3-piperidin-1-ylpropyl)butan-1-amine
CID 142273923
N'-[3-[(11Z)-1-azacyclooctadec-11-en-1-yl]propyl]propane-1,3-diamine
CID 10981385
9-piperidin-1-ylnonan-1-amine
CID 123762077
7-(azepan-1-yl)heptan-1-amine
CID 28597448
N'-[4-(1,5,9-triazacyclododec-1-yl)butyl]butane-1,4-diamine
CID 166625566
N'-[2-[4-(6-aminohexyl)piperazin-1-yl]ethyl]hexane-1,6-diamine
CID 155822659
N'-[2-(azepan-1-yl)ethyl]ethane-1,2-diamine;trihydrochloride
CID 119031355
2-[3-(azepan-1-yl)propylamino]ethanol
CID 53216056
ethane;3-piperidin-1-ylpropan-1-amine
CID 142260047
N-(3-pyrrolidin-1-ylpropyl)heptan-1-amine
CID 43130243
4-piperidin-1-yl-N-propylbutan-1-amine
CID 62425057

Frequently Asked Questions

What is the IUPAC name of N'-[3-[3-(azacyclotridec-1-yl)propylamino]propyl]butane-1,4-diamine?
The IUPAC name of N'-[3-[3-(azacyclotridec-1-yl)propylamino]propyl]butane-1,4-diamine (CID 10992253) is N'-[3-[3-(azacyclotridec-1-yl)propylamino]propyl]butane-1,4-diamine.
What is the SMILES notation for N'-[3-[3-(azacyclotridec-1-yl)propylamino]propyl]butane-1,4-diamine?
The canonical SMILES for N'-[3-[3-(azacyclotridec-1-yl)propylamino]propyl]butane-1,4-diamine is NCCCCNCCCNCCCN1CCCCCCCCCCCC1.
What is the InChIKey of N'-[3-[3-(azacyclotridec-1-yl)propylamino]propyl]butane-1,4-diamine?
The InChIKey is DBQNTHUKHDHWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N4/c23-15-9-10-16-24-17-13-18-25-19-14-22-26-20-11-7-5-3-1-2-4-6-8-12-21-26/h24-25H,1-23H2.
What are the key properties of N'-[3-[3-(azacyclotridec-1-yl)propylamino]propyl]butane-1,4-diamine?
N'-[3-[3-(azacyclotridec-1-yl)propylamino]propyl]butane-1,4-diamine has a molecular weight of 368.65 g/mol, XLogP of 3.90, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[3-(azacyclotridec-1-yl)propylamino]propyl]butane-1,4-diamine is sourced from PubChem (CID 10992253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).