4-[[[3-(4-methoxyphenyl)-4-methylpentyl]amino]methyl]-N,N-dimethylaniline

C22H32N2O — CID 3352804

IUPAC4-[[[3-(4-methoxyphenyl)-4-methylpentyl]amino]methyl]-N,N-dimethylaniline
SMILESCOc1ccc(C(CCNCc2ccc(N(C)C)cc2)C(C)C)cc1
InChIInChI=1S/C22H32N2O/c1-17(2)22(19-8-12-21(25-5)13-9-19)14-15-23-16-18-6-10-20(11-7-18)24(3)4/h6-13,17,22-23H,14-16H2,1-5H3
InChIKeyXVLBXHWDTSNNHH-UHFFFAOYSA-N
MW340.51 g/mol
LogP4.68
Rot. Bonds9

About 4-[[[3-(4-methoxyphenyl)-4-methylpentyl]amino]methyl]-N,N-dimethylaniline

4-[[[3-(4-methoxyphenyl)-4-methylpentyl]amino]methyl]-N,N-dimethylaniline (PubChem CID 3352804) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is 4-[[[3-(4-methoxyphenyl)-4-methylpentyl]amino]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[[3-(4-methoxyphenyl)-4-methylpentyl]amino]methyl]-N,N-dimethylaniline
PubChem CID3352804
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Name4-[[[3-(4-methoxyphenyl)-4-methylpentyl]amino]methyl]-N,N-dimethylaniline
SMILESCOc1ccc(C(CCNCc2ccc(N(C)C)cc2)C(C)C)cc1
InChIInChI=1S/C22H32N2O/c1-17(2)22(19-8-12-21(25-5)13-9-19)14-15-23-16-18-6-10-20(11-7-18)24(3)4/h6-13,17,22-23H,14-16H2,1-5H3
InChIKeyXVLBXHWDTSNNHH-UHFFFAOYSA-N
XLogP4.68
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(4-methoxyphenyl)-4-methylpentyl]amino]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[[3-(4-methoxyphenyl)-4-methylpentyl]amino]methyl]-N,N-dimethylaniline (CID 3352804) is 4-[[[3-(4-methoxyphenyl)-4-methylpentyl]amino]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[[3-(4-methoxyphenyl)-4-methylpentyl]amino]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[[3-(4-methoxyphenyl)-4-methylpentyl]amino]methyl]-N,N-dimethylaniline is COc1ccc(C(CCNCc2ccc(N(C)C)cc2)C(C)C)cc1.
What is the InChIKey of 4-[[[3-(4-methoxyphenyl)-4-methylpentyl]amino]methyl]-N,N-dimethylaniline?
The InChIKey is XVLBXHWDTSNNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O/c1-17(2)22(19-8-12-21(25-5)13-9-19)14-15-23-16-18-6-10-20(11-7-18)24(3)4/h6-13,17,22-23H,14-16H2,1-5H3.
What are the key properties of 4-[[[3-(4-methoxyphenyl)-4-methylpentyl]amino]methyl]-N,N-dimethylaniline?
4-[[[3-(4-methoxyphenyl)-4-methylpentyl]amino]methyl]-N,N-dimethylaniline has a molecular weight of 340.51 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(4-methoxyphenyl)-4-methylpentyl]amino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 3352804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).