N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propan-1-amine

C28H35NO4 — CID 2964475

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propan-1-amine
SMILESCOc1ccc(CNCCC(c2ccc(OC(C)C)cc2)c2ccccc2OC)cc1OC
InChIInChI=1S/C28H35NO4/c1-20(2)33-23-13-11-22(12-14-23)24(25-8-6-7-9-26(25)30-3)16-17-29-19-21-10-15-27(31-4)28(18-21)32-5/h6-15,18,20,24,29H,16-17,19H2,1-5H3
InChIKeyNIOBXJAUQMLYQK-UHFFFAOYSA-N
MW449.59 g/mol
LogP5.81
Rot. Bonds12

About N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propan-1-amine

N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propan-1-amine (PubChem CID 2964475) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propan-1-amine
PubChem CID2964475
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propan-1-amine
SMILESCOc1ccc(CNCCC(c2ccc(OC(C)C)cc2)c2ccccc2OC)cc1OC
InChIInChI=1S/C28H35NO4/c1-20(2)33-23-13-11-22(12-14-23)24(25-8-6-7-9-26(25)30-3)16-17-29-19-21-10-15-27(31-4)28(18-21)32-5/h6-15,18,20,24,29H,16-17,19H2,1-5H3
InChIKeyNIOBXJAUQMLYQK-UHFFFAOYSA-N
XLogP5.81
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propan-1-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propan-1-amine (CID 2964475) is N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propan-1-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propan-1-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propan-1-amine is COc1ccc(CNCCC(c2ccc(OC(C)C)cc2)c2ccccc2OC)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propan-1-amine?
The InChIKey is NIOBXJAUQMLYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4/c1-20(2)33-23-13-11-22(12-14-23)24(25-8-6-7-9-26(25)30-3)16-17-29-19-21-10-15-27(31-4)28(18-21)32-5/h6-15,18,20,24,29H,16-17,19H2,1-5H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propan-1-amine?
N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propan-1-amine has a molecular weight of 449.59 g/mol, XLogP of 5.81, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propan-1-amine is sourced from PubChem (CID 2964475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).