2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride

C29H48Cl2N2O4 — CID 70535676

IUPAC2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride
SMILESCOc1ccc(CCN(C)CCCC(CN(C)C)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl.Cl
InChIInChI=1S/C29H46N2O4.2ClH/c1-22(2)29(21-30(3)4,24-12-14-26(33-7)28(20-24)35-9)16-10-17-31(5)18-15-23-11-13-25(32-6)27(19-23)34-8;;/h11-14,19-20,22H,10,15-18,21H2,1-9H3;2*1H
InChIKeyGAASQWYTJYOQDS-UHFFFAOYSA-N
MW559.62 g/mol
LogP5.97
Rot. Bonds15

About 2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride

2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride (PubChem CID 70535676) has the molecular formula C29H48Cl2N2O4 and a molecular weight of 559.62 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride
PubChem CID70535676
Molecular FormulaC29H48Cl2N2O4
Molecular Weight559.62 g/mol
Exact Mass558.30
IUPAC Name2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride
SMILESCOc1ccc(CCN(C)CCCC(CN(C)C)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl.Cl
InChIInChI=1S/C29H46N2O4.2ClH/c1-22(2)29(21-30(3)4,24-12-14-26(33-7)28(20-24)35-9)16-10-17-31(5)18-15-23-11-13-25(32-6)27(19-23)34-8;;/h11-14,19-20,22H,10,15-18,21H2,1-9H3;2*1H
InChIKeyGAASQWYTJYOQDS-UHFFFAOYSA-N
XLogP5.97
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.62
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine
CID 13195716
N-butyl-2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride
CID 70535827
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine;dihydrochloride
CID 70535825
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine
CID 176727000
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile;hydrochloride
CID 46783238
2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-N-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]pentane-1,5-diamine
CID 46886428
propan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate
CID 25130322
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;ethane
CID 142959137
N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,4,5,5-pentamethylpyrrole-3-carboxamide
CID 46886422

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride (CID 70535676) is 2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride is COc1ccc(CCN(C)CCCC(CN(C)C)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl.Cl.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride?
The InChIKey is GAASQWYTJYOQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O4.2ClH/c1-22(2)29(21-30(3)4,24-12-14-26(33-7)28(20-24)35-9)16-10-17-31(5)18-15-23-11-13-25(32-6)27(19-23)34-8;;/h11-14,19-20,22H,10,15-18,21H2,1-9H3;2*1H.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride?
2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride has a molecular weight of 559.62 g/mol, XLogP of 5.97, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride is sourced from PubChem (CID 70535676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).