N,N'-bis[2-(4-chlorophenyl)ethyl]octane-1,8-diamine;dihydrobromide

C24H36Br2Cl2N2 — CID 3029595

IUPACN,N'-bis[2-(4-chlorophenyl)ethyl]octane-1,8-diamine;dihydrobromide
SMILESBr.Br.Clc1ccc(CCNCCCCCCCCNCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H34Cl2N2.2BrH/c25-23-11-7-21(8-12-23)15-19-27-17-5-3-1-2-4-6-18-28-20-16-22-9-13-24(26)14-10-22;;/h7-14,27-28H,1-6,15-20H2;2*1H
InChIKeyHOPKYYZNNNFJSL-UHFFFAOYSA-N
MW583.28 g/mol
LogP7.45
Rot. Bonds15

About N,N'-bis[2-(4-chlorophenyl)ethyl]octane-1,8-diamine;dihydrobromide

N,N'-bis[2-(4-chlorophenyl)ethyl]octane-1,8-diamine;dihydrobromide (PubChem CID 3029595) has the molecular formula C24H36Br2Cl2N2 and a molecular weight of 583.28 g/mol. Its IUPAC name is N,N'-bis[2-(4-chlorophenyl)ethyl]octane-1,8-diamine;dihydrobromide.

Molecular Properties

Compound NameN,N'-bis[2-(4-chlorophenyl)ethyl]octane-1,8-diamine;dihydrobromide
PubChem CID3029595
Molecular FormulaC24H36Br2Cl2N2
Molecular Weight583.28 g/mol
Exact Mass580.06
IUPAC NameN,N'-bis[2-(4-chlorophenyl)ethyl]octane-1,8-diamine;dihydrobromide
SMILESBr.Br.Clc1ccc(CCNCCCCCCCCNCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H34Cl2N2.2BrH/c25-23-11-7-21(8-12-23)15-19-27-17-5-3-1-2-4-6-18-28-20-16-22-9-13-24(26)14-10-22;;/h7-14,27-28H,1-6,15-20H2;2*1H
InChIKeyHOPKYYZNNNFJSL-UHFFFAOYSA-N
XLogP7.45
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.28
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[2-(4-chlorophenyl)ethyl]hexane-1,6-diamine;dihydrobromide
CID 3028564
N'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine
CID 83961338
3-[2-[6-[2-(4-chlorophenyl)ethylamino]hexylamino]ethyl]phenol;hydrobromide
CID 44522479
N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide
CID 3029610
N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide
CID 3028511
4-[2-(4-chlorophenyl)ethylamino]butanoic acid
CID 61380549
N-[3-(4-chlorophenyl)propyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine
CID 44522466
N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine
CID 131985015
2-(4-chlorophenyl)-N-ethylethanamine;hydrochloride
CID 69026677
4-[2-(4-chlorophenyl)ethylamino]-N'-hydroxybutanimidamide
CID 77032070
N'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine
CID 115201435
3-(4-chlorophenoxy)-N-(2-phenylethyl)propan-1-amine
CID 82097635

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-(4-chlorophenyl)ethyl]octane-1,8-diamine;dihydrobromide?
The IUPAC name of N,N'-bis[2-(4-chlorophenyl)ethyl]octane-1,8-diamine;dihydrobromide (CID 3029595) is N,N'-bis[2-(4-chlorophenyl)ethyl]octane-1,8-diamine;dihydrobromide.
What is the SMILES notation for N,N'-bis[2-(4-chlorophenyl)ethyl]octane-1,8-diamine;dihydrobromide?
The canonical SMILES for N,N'-bis[2-(4-chlorophenyl)ethyl]octane-1,8-diamine;dihydrobromide is Br.Br.Clc1ccc(CCNCCCCCCCCNCCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N,N'-bis[2-(4-chlorophenyl)ethyl]octane-1,8-diamine;dihydrobromide?
The InChIKey is HOPKYYZNNNFJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34Cl2N2.2BrH/c25-23-11-7-21(8-12-23)15-19-27-17-5-3-1-2-4-6-18-28-20-16-22-9-13-24(26)14-10-22;;/h7-14,27-28H,1-6,15-20H2;2*1H.
What are the key properties of N,N'-bis[2-(4-chlorophenyl)ethyl]octane-1,8-diamine;dihydrobromide?
N,N'-bis[2-(4-chlorophenyl)ethyl]octane-1,8-diamine;dihydrobromide has a molecular weight of 583.28 g/mol, XLogP of 7.45, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-(4-chlorophenyl)ethyl]octane-1,8-diamine;dihydrobromide is sourced from PubChem (CID 3029595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).