4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine

C28H39NO4 — CID 176727000

IUPAC4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine
SMILESC#CC(CCCN(C)CCc1ccc(OC)c(OC)c1)(c1ccc(OC)c(OC)c1)C(C)C
InChIInChI=1S/C28H39NO4/c1-9-28(21(2)3,23-12-14-25(31-6)27(20-23)33-8)16-10-17-29(4)18-15-22-11-13-24(30-5)26(19-22)32-7/h1,11-14,19-21H,10,15-18H2,2-8H3
InChIKeyIIVSJMAOFZSAEY-UHFFFAOYSA-N
MW453.62 g/mol
LogP5.20
Rot. Bonds13

About 4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine

4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine (PubChem CID 176727000) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine
PubChem CID176727000
Molecular FormulaC28H39NO4
Molecular Weight453.62 g/mol
Exact Mass453.29
IUPAC Name4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine
SMILESC#CC(CCCN(C)CCc1ccc(OC)c(OC)c1)(c1ccc(OC)c(OC)c1)C(C)C
InChIInChI=1S/C28H39NO4/c1-9-28(21(2)3,23-12-14-25(31-6)27(20-23)33-8)16-10-17-29(4)18-15-22-11-13-24(30-5)26(19-22)32-7/h1,11-14,19-21H,10,15-18H2,2-8H3
InChIKeyIIVSJMAOFZSAEY-UHFFFAOYSA-N
XLogP5.20
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.62
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
2-(3,4-dimethoxyphenyl)-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 131750721
(2R)-5-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 177434273
[4-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-2-methoxyphenyl] methyl carbonate
CID 162377038
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;ethane
CID 142959137
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-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride
CID 24834485
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87756009
2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride
CID 70535676
(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70372205
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile
CID 89223241

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine (CID 176727000) is 4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine is C#CC(CCCN(C)CCc1ccc(OC)c(OC)c1)(c1ccc(OC)c(OC)c1)C(C)C.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine?
The InChIKey is IIVSJMAOFZSAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO4/c1-9-28(21(2)3,23-12-14-25(31-6)27(20-23)33-8)16-10-17-29(4)18-15-22-11-13-24(30-5)26(19-22)32-7/h1,11-14,19-21H,10,15-18H2,2-8H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine?
4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine has a molecular weight of 453.62 g/mol, XLogP of 5.20, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine is sourced from PubChem (CID 176727000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).