(E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hex-3-ene-1,6-diamine;dihydrochloride

C30H48Cl2N2O4 — CID 14346577

IUPAC(E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hex-3-ene-1,6-diamine;dihydrochloride
SMILESCCc1c(CCNCC/C=C/CCNCCc2ccc(OC)c(OC)c2CC)ccc(OC)c1OC.Cl.Cl
InChIInChI=1S/C30H46N2O4.2ClH/c1-7-25-23(13-15-27(33-3)29(25)35-5)17-21-31-19-11-9-10-12-20-32-22-18-24-14-16-28(34-4)30(36-6)26(24)8-2;;/h9-10,13-16,31-32H,7-8,11-12,17-22H2,1-6H3;2*1H/b10-9+;;
InChIKeyRQDHHYOMEGOWDZ-TTWKNDKESA-N
MW571.63 g/mol
LogP5.99
Rot. Bonds18

About (E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hex-3-ene-1,6-diamine;dihydrochloride

(E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hex-3-ene-1,6-diamine;dihydrochloride (PubChem CID 14346577) has the molecular formula C30H48Cl2N2O4 and a molecular weight of 571.63 g/mol. Its IUPAC name is (E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hex-3-ene-1,6-diamine;dihydrochloride.

Molecular Properties

Compound Name(E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hex-3-ene-1,6-diamine;dihydrochloride
PubChem CID14346577
Molecular FormulaC30H48Cl2N2O4
Molecular Weight571.63 g/mol
Exact Mass570.30
IUPAC Name(E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hex-3-ene-1,6-diamine;dihydrochloride
SMILESCCc1c(CCNCC/C=C/CCNCCc2ccc(OC)c(OC)c2CC)ccc(OC)c1OC.Cl.Cl
InChIInChI=1S/C30H46N2O4.2ClH/c1-7-25-23(13-15-27(33-3)29(25)35-5)17-21-31-19-11-9-10-12-20-32-22-18-24-14-16-28(34-4)30(36-6)26(24)8-2;;/h9-10,13-16,31-32H,7-8,11-12,17-22H2,1-6H3;2*1H/b10-9+;;
InChIKeyRQDHHYOMEGOWDZ-TTWKNDKESA-N
XLogP5.99
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hex-3-ene-1,6-diamine;dihydrochloride with MolForge

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Related Compounds

N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride
CID 14346571
N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfanyl]propan-1-amine;dihydrochloride
CID 14346563
N-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride
CID 19830354
4-(2-ethyl-3,4-dimethoxyphenyl)butan-1-amine
CID 117347670
2-(2-ethyl-3,4-dimethoxyphenyl)acetonitrile
CID 14346520
N'-[2-(2-benzyl-3,4-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride
CID 70045441
N-[2-(3-bromo-2,4-dimethoxyphenyl)ethyl]propan-1-amine
CID 103523799
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123
1-(2-ethyl-3,4-dimethoxyphenyl)-2-methylpropan-2-amine
CID 117347553
3-(2,3-dimethoxy-6-methylphenyl)propanal
CID 117297640
1-(6-ethyl-2,3-dimethoxyphenyl)-N-methoxymethanamine
CID 117323985
N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine
CID 23044051

Frequently Asked Questions

What is the IUPAC name of (E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hex-3-ene-1,6-diamine;dihydrochloride?
The IUPAC name of (E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hex-3-ene-1,6-diamine;dihydrochloride (CID 14346577) is (E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hex-3-ene-1,6-diamine;dihydrochloride.
What is the SMILES notation for (E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hex-3-ene-1,6-diamine;dihydrochloride?
The canonical SMILES for (E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hex-3-ene-1,6-diamine;dihydrochloride is CCc1c(CCNCC/C=C/CCNCCc2ccc(OC)c(OC)c2CC)ccc(OC)c1OC.Cl.Cl.
What is the InChIKey of (E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hex-3-ene-1,6-diamine;dihydrochloride?
The InChIKey is RQDHHYOMEGOWDZ-TTWKNDKESA-N. The full InChI is InChI=1S/C30H46N2O4.2ClH/c1-7-25-23(13-15-27(33-3)29(25)35-5)17-21-31-19-11-9-10-12-20-32-22-18-24-14-16-28(34-4)30(36-6)26(24)8-2;;/h9-10,13-16,31-32H,7-8,11-12,17-22H2,1-6H3;2*1H/b10-9+;;.
What are the key properties of (E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hex-3-ene-1,6-diamine;dihydrochloride?
(E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hex-3-ene-1,6-diamine;dihydrochloride has a molecular weight of 571.63 g/mol, XLogP of 5.99, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hex-3-ene-1,6-diamine;dihydrochloride is sourced from PubChem (CID 14346577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).