N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide

C24H38Br2N2 — CID 3029610

IUPACN,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide
SMILESBr.Br.c1ccc(CCNCCCCCCCCNCCc2ccccc2)cc1
InChIInChI=1S/C24H36N2.2BrH/c1(3-11-19-25-21-17-23-13-7-5-8-14-23)2-4-12-20-26-22-18-24-15-9-6-10-16-24;;/h5-10,13-16,25-26H,1-4,11-12,17-22H2;2*1H
InChIKeyPAJZGYQIUUUGBU-UHFFFAOYSA-N
MW514.39 g/mol
LogP6.15
Rot. Bonds15

About N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide

N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide (PubChem CID 3029610) has the molecular formula C24H38Br2N2 and a molecular weight of 514.39 g/mol. Its IUPAC name is N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide.

Molecular Properties

Compound NameN,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide
PubChem CID3029610
Molecular FormulaC24H38Br2N2
Molecular Weight514.39 g/mol
Exact Mass512.14
IUPAC NameN,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide
SMILESBr.Br.c1ccc(CCNCCCCCCCCNCCc2ccccc2)cc1
InChIInChI=1S/C24H36N2.2BrH/c1(3-11-19-25-21-17-23-13-7-5-8-14-23)2-4-12-20-26-22-18-24-15-9-6-10-16-24;;/h5-10,13-16,25-26H,1-4,11-12,17-22H2;2*1H
InChIKeyPAJZGYQIUUUGBU-UHFFFAOYSA-N
XLogP6.15
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.39
LogP ≤ 56.15
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

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CID 3028511
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N-(2-phenylethyl)undecan-1-amine
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CID 57144095
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CID 18790228
N-butyl-N'-(2-phenylethyl)ethane-1,2-diamine
CID 54806957
5-phenyl-N-propylpentan-1-amine
CID 62530615
N-(4-phenylbutyl)hexan-1-amine
CID 54151992
5-(4-phenylbutylamino)pentan-1-ol
CID 107317257
11-phenyl-N-undecylundecan-1-amine
CID 175593224
N-(3-phenylpropyl)undecan-1-amine
CID 10469447

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide?
The IUPAC name of N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide (CID 3029610) is N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide.
What is the SMILES notation for N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide?
The canonical SMILES for N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide is Br.Br.c1ccc(CCNCCCCCCCCNCCc2ccccc2)cc1.
What is the InChIKey of N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide?
The InChIKey is PAJZGYQIUUUGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2.2BrH/c1(3-11-19-25-21-17-23-13-7-5-8-14-23)2-4-12-20-26-22-18-24-15-9-6-10-16-24;;/h5-10,13-16,25-26H,1-4,11-12,17-22H2;2*1H.
What are the key properties of N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide?
N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide has a molecular weight of 514.39 g/mol, XLogP of 6.15, 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-phenylethyl)octane-1,8-diamine;dihydrobromide is sourced from PubChem (CID 3029610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).