N-(2-aminoethyl)-N'-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propylamino]ethyl]propane-1,3-diamine

C20H48N8 — CID 24905558

IUPACN-(2-aminoethyl)-N'-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propylamino]ethyl]propane-1,3-diamine
SMILESNCCNCCCNCCNCCCN1CCCNCCNCCCNCC1
InChIInChI=1S/C20H48N8/c21-5-12-22-6-1-7-23-13-15-25-10-3-18-28-19-4-11-26-16-14-24-8-2-9-27-17-20-28/h22-27H,1-21H2
InChIKeyVBTBXEDYTZCPOF-UHFFFAOYSA-N
MW400.66 g/mol
LogP-1.64
Rot. Bonds13

About N-(2-aminoethyl)-N'-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propylamino]ethyl]propane-1,3-diamine

N-(2-aminoethyl)-N'-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propylamino]ethyl]propane-1,3-diamine (PubChem CID 24905558) has the molecular formula C20H48N8 and a molecular weight of 400.66 g/mol. Its IUPAC name is N-(2-aminoethyl)-N'-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propylamino]ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-(2-aminoethyl)-N'-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propylamino]ethyl]propane-1,3-diamine
PubChem CID24905558
Molecular FormulaC20H48N8
Molecular Weight400.66 g/mol
Exact Mass400.40
IUPAC NameN-(2-aminoethyl)-N'-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propylamino]ethyl]propane-1,3-diamine
SMILESNCCNCCCNCCNCCCN1CCCNCCNCCCNCC1
InChIInChI=1S/C20H48N8/c21-5-12-22-6-1-7-23-13-15-25-10-3-18-28-19-4-11-26-16-14-24-8-2-9-27-17-20-28/h22-27H,1-21H2
InChIKeyVBTBXEDYTZCPOF-UHFFFAOYSA-N
XLogP-1.64
TPSA101.44 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.66
LogP ≤ 5-1.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 166625566
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CID 142128574
N'-(3-aminopropyl)propane-1,3-diamine;3-piperazin-1-ylpropan-1-amine
CID 175297988
4-(1,4-diazepan-1-yl)butan-1-amine
CID 64981149
3-(aziridin-1-yl)-N-(2-piperazin-1-ylethyl)propan-1-amine
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N-ethyl-3-piperazin-1-ylpropan-1-amine
CID 89107698
N-ethyl-3-(4-ethyl-1,4,8-triazacycloundec-1-yl)propan-1-amine
CID 59108273
N'-[3-[3-(azacyclotridec-1-yl)propylamino]propyl]butane-1,4-diamine
CID 10992253
N-(3-piperazin-1-ylpropyl)pentan-1-amine
CID 67333838
3-(1,4-diazepan-1-yl)-N-methylpropan-1-amine;ethane;molecular hydrogen
CID 142021934
N-(3-piperazin-1-ylpropyl)hexan-1-amine
CID 135182222
1-heptyl-1,4,8,11-tetrazacyclotetradecane
CID 101356970

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N'-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propylamino]ethyl]propane-1,3-diamine?
The IUPAC name of N-(2-aminoethyl)-N'-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propylamino]ethyl]propane-1,3-diamine (CID 24905558) is N-(2-aminoethyl)-N'-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propylamino]ethyl]propane-1,3-diamine.
What is the SMILES notation for N-(2-aminoethyl)-N'-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propylamino]ethyl]propane-1,3-diamine?
The canonical SMILES for N-(2-aminoethyl)-N'-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propylamino]ethyl]propane-1,3-diamine is NCCNCCCNCCNCCCN1CCCNCCNCCCNCC1.
What is the InChIKey of N-(2-aminoethyl)-N'-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propylamino]ethyl]propane-1,3-diamine?
The InChIKey is VBTBXEDYTZCPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H48N8/c21-5-12-22-6-1-7-23-13-15-25-10-3-18-28-19-4-11-26-16-14-24-8-2-9-27-17-20-28/h22-27H,1-21H2.
What are the key properties of N-(2-aminoethyl)-N'-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propylamino]ethyl]propane-1,3-diamine?
N-(2-aminoethyl)-N'-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propylamino]ethyl]propane-1,3-diamine has a molecular weight of 400.66 g/mol, XLogP of -1.64, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N'-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propylamino]ethyl]propane-1,3-diamine is sourced from PubChem (CID 24905558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).