N'-[6-(azepan-1-yl)hexyl]hexane-1,6-diamine;ethane

C20H45N3 — CID 142304743

IUPACN'-[6-(azepan-1-yl)hexyl]hexane-1,6-diamine;ethane
SMILESCC.NCCCCCCNCCCCCCN1CCCCCC1
InChIInChI=1S/C18H39N3.C2H6/c19-13-7-1-2-8-14-20-15-9-3-4-10-16-21-17-11-5-6-12-18-21;1-2/h20H,1-19H2;1-2H3
InChIKeyFBHANIFRULPZSG-UHFFFAOYSA-N
MW327.60 g/mol
LogP4.56
Rot. Bonds13

About N'-[6-(azepan-1-yl)hexyl]hexane-1,6-diamine;ethane

N'-[6-(azepan-1-yl)hexyl]hexane-1,6-diamine;ethane (PubChem CID 142304743) has the molecular formula C20H45N3 and a molecular weight of 327.60 g/mol. Its IUPAC name is N'-[6-(azepan-1-yl)hexyl]hexane-1,6-diamine;ethane.

Molecular Properties

Compound NameN'-[6-(azepan-1-yl)hexyl]hexane-1,6-diamine;ethane
PubChem CID142304743
Molecular FormulaC20H45N3
Molecular Weight327.60 g/mol
Exact Mass327.36
IUPAC NameN'-[6-(azepan-1-yl)hexyl]hexane-1,6-diamine;ethane
SMILESCC.NCCCCCCNCCCCCCN1CCCCCC1
InChIInChI=1S/C18H39N3.C2H6/c19-13-7-1-2-8-14-20-15-9-3-4-10-16-21-17-11-5-6-12-18-21;1-2/h20H,1-19H2;1-2H3
InChIKeyFBHANIFRULPZSG-UHFFFAOYSA-N
XLogP4.56
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.60
LogP ≤ 54.56
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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Related Compounds

N'-[3-[3-(azacyclotridec-1-yl)propylamino]propyl]butane-1,4-diamine
CID 10992253
9-piperidin-1-ylnonan-1-amine
CID 123762077
7-(azepan-1-yl)heptan-1-amine
CID 28597448
N'-[2-[4-(6-aminohexyl)piperazin-1-yl]ethyl]hexane-1,6-diamine
CID 155822659
4-piperidin-1-yl-N-(3-piperidin-1-ylpropyl)butan-1-amine
CID 142273923
ethane;3-piperidin-1-ylpropan-1-amine
CID 142260047
4-piperidin-1-yl-N-propylbutan-1-amine
CID 62425057
N'-[4-(1,5,9-triazacyclododec-1-yl)butyl]butane-1,4-diamine
CID 166625566
6-(azetidin-1-yl)hexan-1-amine
CID 18952651
N'-[3-[(11Z)-1-azacyclooctadec-11-en-1-yl]propyl]propane-1,3-diamine
CID 10981385
N-(3-pyrrolidin-1-ylpropyl)heptan-1-amine
CID 43130243
5-(azepan-1-yl)-N-(2-methylpropyl)pentan-1-amine
CID 62438364

Frequently Asked Questions

What is the IUPAC name of N'-[6-(azepan-1-yl)hexyl]hexane-1,6-diamine;ethane?
The IUPAC name of N'-[6-(azepan-1-yl)hexyl]hexane-1,6-diamine;ethane (CID 142304743) is N'-[6-(azepan-1-yl)hexyl]hexane-1,6-diamine;ethane.
What is the SMILES notation for N'-[6-(azepan-1-yl)hexyl]hexane-1,6-diamine;ethane?
The canonical SMILES for N'-[6-(azepan-1-yl)hexyl]hexane-1,6-diamine;ethane is CC.NCCCCCCNCCCCCCN1CCCCCC1.
What is the InChIKey of N'-[6-(azepan-1-yl)hexyl]hexane-1,6-diamine;ethane?
The InChIKey is FBHANIFRULPZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N3.C2H6/c19-13-7-1-2-8-14-20-15-9-3-4-10-16-21-17-11-5-6-12-18-21;1-2/h20H,1-19H2;1-2H3.
What are the key properties of N'-[6-(azepan-1-yl)hexyl]hexane-1,6-diamine;ethane?
N'-[6-(azepan-1-yl)hexyl]hexane-1,6-diamine;ethane has a molecular weight of 327.60 g/mol, XLogP of 4.56, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(azepan-1-yl)hexyl]hexane-1,6-diamine;ethane is sourced from PubChem (CID 142304743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).