N'-[2-(azepan-1-yl)ethyl]ethane-1,2-diamine;trihydrochloride

C10H26Cl3N3 — CID 119031355

IUPACN'-[2-(azepan-1-yl)ethyl]ethane-1,2-diamine;trihydrochloride
SMILESCl.Cl.Cl.NCCNCCN1CCCCCC1
InChIInChI=1S/C10H23N3.3ClH/c11-5-6-12-7-10-13-8-3-1-2-4-9-13;;;/h12H,1-11H2;3*1H
InChIKeyXDDKQOZJLAFBFD-UHFFFAOYSA-N
MW294.70 g/mol
LogP1.68
Rot. Bonds5

About N'-[2-(azepan-1-yl)ethyl]ethane-1,2-diamine;trihydrochloride

N'-[2-(azepan-1-yl)ethyl]ethane-1,2-diamine;trihydrochloride (PubChem CID 119031355) has the molecular formula C10H26Cl3N3 and a molecular weight of 294.70 g/mol. Its IUPAC name is N'-[2-(azepan-1-yl)ethyl]ethane-1,2-diamine;trihydrochloride.

Molecular Properties

Compound NameN'-[2-(azepan-1-yl)ethyl]ethane-1,2-diamine;trihydrochloride
PubChem CID119031355
Molecular FormulaC10H26Cl3N3
Molecular Weight294.70 g/mol
Exact Mass293.12
IUPAC NameN'-[2-(azepan-1-yl)ethyl]ethane-1,2-diamine;trihydrochloride
SMILESCl.Cl.Cl.NCCNCCN1CCCCCC1
InChIInChI=1S/C10H23N3.3ClH/c11-5-6-12-7-10-13-8-3-1-2-4-9-13;;;/h12H,1-11H2;3*1H
InChIKeyXDDKQOZJLAFBFD-UHFFFAOYSA-N
XLogP1.68
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 51.68
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'-[2-[4-(2-aminoethyl)piperazin-1-yl]ethyl]ethane-1,2-diamine;dihydrochloride
CID 86346365
2-pyrrolidin-1-yl-N-(2-pyrrolidin-1-ylethyl)ethanamine
CID 19869583
N'-[3-[3-(azacyclotridec-1-yl)propylamino]propyl]butane-1,4-diamine
CID 10992253
3-(2-piperidin-1-ylethylamino)propan-1-ol
CID 53211307
N-(2-bromoethyl)-2-piperidin-1-ylethanamine
CID 46738415
N-(2-iodoethyl)-2-piperidin-1-ylethanamine
CID 122495031
2-(azepan-1-yl)-N-(2-chloroethyl)ethanamine
CID 53215657
N'-[2-(4-aminopiperidin-1-yl)ethyl]ethane-1,2-diamine
CID 145422276
N'-[6-(azepan-1-yl)hexyl]hexane-1,6-diamine;ethane
CID 142304743
N-[2-(azepan-1-yl)ethyl]hexan-1-amine
CID 61239608
5-(2-piperidin-1-ylethylamino)pentan-1-ol
CID 62227725
4-piperidin-1-yl-N-(3-piperidin-1-ylpropyl)butan-1-amine
CID 142273923

Frequently Asked Questions

What is the IUPAC name of N'-[2-(azepan-1-yl)ethyl]ethane-1,2-diamine;trihydrochloride?
The IUPAC name of N'-[2-(azepan-1-yl)ethyl]ethane-1,2-diamine;trihydrochloride (CID 119031355) is N'-[2-(azepan-1-yl)ethyl]ethane-1,2-diamine;trihydrochloride.
What is the SMILES notation for N'-[2-(azepan-1-yl)ethyl]ethane-1,2-diamine;trihydrochloride?
The canonical SMILES for N'-[2-(azepan-1-yl)ethyl]ethane-1,2-diamine;trihydrochloride is Cl.Cl.Cl.NCCNCCN1CCCCCC1.
What is the InChIKey of N'-[2-(azepan-1-yl)ethyl]ethane-1,2-diamine;trihydrochloride?
The InChIKey is XDDKQOZJLAFBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3.3ClH/c11-5-6-12-7-10-13-8-3-1-2-4-9-13;;;/h12H,1-11H2;3*1H.
What are the key properties of N'-[2-(azepan-1-yl)ethyl]ethane-1,2-diamine;trihydrochloride?
N'-[2-(azepan-1-yl)ethyl]ethane-1,2-diamine;trihydrochloride has a molecular weight of 294.70 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(azepan-1-yl)ethyl]ethane-1,2-diamine;trihydrochloride is sourced from PubChem (CID 119031355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).