N'-[4-(1,5,9-triazacyclododec-1-yl)butyl]butane-1,4-diamine

C17H39N5 — CID 166625566

IUPACN'-[4-(1,5,9-triazacyclododec-1-yl)butyl]butane-1,4-diamine
SMILESNCCCCNCCCCN1CCCNCCCNCCC1
InChIInChI=1S/C17H39N5/c18-8-1-2-9-19-10-3-4-15-22-16-6-13-20-11-5-12-21-14-7-17-22/h19-21H,1-18H2
InChIKeyAFPNGGFMRVQSIY-UHFFFAOYSA-N
MW313.53 g/mol
LogP0.76
Rot. Bonds9

About N'-[4-(1,5,9-triazacyclododec-1-yl)butyl]butane-1,4-diamine

N'-[4-(1,5,9-triazacyclododec-1-yl)butyl]butane-1,4-diamine (PubChem CID 166625566) has the molecular formula C17H39N5 and a molecular weight of 313.53 g/mol. Its IUPAC name is N'-[4-(1,5,9-triazacyclododec-1-yl)butyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[4-(1,5,9-triazacyclododec-1-yl)butyl]butane-1,4-diamine
PubChem CID166625566
Molecular FormulaC17H39N5
Molecular Weight313.53 g/mol
Exact Mass313.32
IUPAC NameN'-[4-(1,5,9-triazacyclododec-1-yl)butyl]butane-1,4-diamine
SMILESNCCCCNCCCCN1CCCNCCCNCCC1
InChIInChI=1S/C17H39N5/c18-8-1-2-9-19-10-3-4-15-22-16-6-13-20-11-5-12-21-14-7-17-22/h19-21H,1-18H2
InChIKeyAFPNGGFMRVQSIY-UHFFFAOYSA-N
XLogP0.76
TPSA65.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.53
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,4-diazepan-1-yl)butan-1-amine
CID 64981149
N-(2-aminoethyl)-N'-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propylamino]ethyl]propane-1,3-diamine
CID 24905558
3-(1,4,8-triazacycloundec-1-yl)propan-1-amine
CID 142128574
N'-[6-(azepan-1-yl)hexyl]hexane-1,6-diamine;ethane
CID 142304743
N'-(3-aminopropyl)propane-1,3-diamine;3-piperazin-1-ylpropan-1-amine
CID 175297988
N'-[3-[3-(azacyclotridec-1-yl)propylamino]propyl]butane-1,4-diamine
CID 10992253
N'-[2-[4-(6-aminohexyl)piperazin-1-yl]ethyl]hexane-1,6-diamine
CID 155822659
4-piperazin-1-ylbutan-1-amine;dihydrochloride
CID 139993876
5-piperazin-1-ylpentan-1-amine;hydrochloride
CID 86346240
4-piperidin-1-yl-N-(3-piperidin-1-ylpropyl)butan-1-amine
CID 142273923
6-(azetidin-1-yl)hexan-1-amine
CID 18952651
9-piperidin-1-ylnonan-1-amine
CID 123762077

Frequently Asked Questions

What is the IUPAC name of N'-[4-(1,5,9-triazacyclododec-1-yl)butyl]butane-1,4-diamine?
The IUPAC name of N'-[4-(1,5,9-triazacyclododec-1-yl)butyl]butane-1,4-diamine (CID 166625566) is N'-[4-(1,5,9-triazacyclododec-1-yl)butyl]butane-1,4-diamine.
What is the SMILES notation for N'-[4-(1,5,9-triazacyclododec-1-yl)butyl]butane-1,4-diamine?
The canonical SMILES for N'-[4-(1,5,9-triazacyclododec-1-yl)butyl]butane-1,4-diamine is NCCCCNCCCCN1CCCNCCCNCCC1.
What is the InChIKey of N'-[4-(1,5,9-triazacyclododec-1-yl)butyl]butane-1,4-diamine?
The InChIKey is AFPNGGFMRVQSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H39N5/c18-8-1-2-9-19-10-3-4-15-22-16-6-13-20-11-5-12-21-14-7-17-22/h19-21H,1-18H2.
What are the key properties of N'-[4-(1,5,9-triazacyclododec-1-yl)butyl]butane-1,4-diamine?
N'-[4-(1,5,9-triazacyclododec-1-yl)butyl]butane-1,4-diamine has a molecular weight of 313.53 g/mol, XLogP of 0.76, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1,5,9-triazacyclododec-1-yl)butyl]butane-1,4-diamine is sourced from PubChem (CID 166625566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).