N,N-dimethyl-2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propoxy]ethanamine

C21H37NO2 — CID 177328633

IUPACN,N-dimethyl-2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propoxy]ethanamine
SMILESCN(C)CCOCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C21H37NO2/c1-20(2,3)17-21(4,5)18-9-11-19(12-10-18)24-15-8-14-23-16-13-22(6)7/h9-12H,8,13-17H2,1-7H3
InChIKeySIPCZBBFDCOFCX-UHFFFAOYSA-N
MW335.53 g/mol
LogP4.75
Rot. Bonds10

About N,N-dimethyl-2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propoxy]ethanamine

N,N-dimethyl-2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propoxy]ethanamine (PubChem CID 177328633) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propoxy]ethanamine
PubChem CID177328633
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC NameN,N-dimethyl-2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propoxy]ethanamine
SMILESCN(C)CCOCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C21H37NO2/c1-20(2,3)17-21(4,5)18-9-11-19(12-10-18)24-15-8-14-23-16-13-22(6)7/h9-12H,8,13-17H2,1-7H3
InChIKeySIPCZBBFDCOFCX-UHFFFAOYSA-N
XLogP4.75
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.53
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenoxy)-N,N-dimethylethanamine
CID 5261951
1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 139243319
sodium;boranuide;1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 139243325
1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 130452071
1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 63499116
N,N-dimethyl-2-[2-[2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine
CID 3085515
N,N-dimethyl-4-[4-(2-methylbutan-2-yl)phenoxy]butan-1-amine
CID 2182203
2-methyl-1-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-amine;hydrochloride
CID 173054273
cesium;boranuide;[dimethyl-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]silyl]oxy-dimethyl-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]silane
CID 139243333
3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 16778263
N-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine
CID 19818977
dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium chloride
CID 118296277

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propoxy]ethanamine (CID 177328633) is N,N-dimethyl-2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propoxy]ethanamine is CN(C)CCOCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of N,N-dimethyl-2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propoxy]ethanamine?
The InChIKey is SIPCZBBFDCOFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO2/c1-20(2,3)17-21(4,5)18-9-11-19(12-10-18)24-15-8-14-23-16-13-22(6)7/h9-12H,8,13-17H2,1-7H3.
What are the key properties of N,N-dimethyl-2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propoxy]ethanamine?
N,N-dimethyl-2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propoxy]ethanamine has a molecular weight of 335.53 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propoxy]ethanamine is sourced from PubChem (CID 177328633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).