2-methyl-1-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-amine;hydrochloride

C20H36ClNO2 — CID 173054273

IUPAC2-methyl-1-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-amine;hydrochloride
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCOCC(C)(C)N)cc1.Cl
InChIInChI=1S/C20H35NO2.ClH/c1-18(2,3)14-19(4,5)16-8-10-17(11-9-16)23-13-12-22-15-20(6,7)21;/h8-11H,12-15,21H2,1-7H3;1H
InChIKeyRBJWZVVRYDTANT-UHFFFAOYSA-N
MW357.97 g/mol
LogP4.95
Rot. Bonds8

About 2-methyl-1-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-amine;hydrochloride

2-methyl-1-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-amine;hydrochloride (PubChem CID 173054273) has the molecular formula C20H36ClNO2 and a molecular weight of 357.97 g/mol. Its IUPAC name is 2-methyl-1-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-amine;hydrochloride.

Molecular Properties

Compound Name2-methyl-1-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-amine;hydrochloride
PubChem CID173054273
Molecular FormulaC20H36ClNO2
Molecular Weight357.97 g/mol
Exact Mass357.24
IUPAC Name2-methyl-1-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-amine;hydrochloride
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCOCC(C)(C)N)cc1.Cl
InChIInChI=1S/C20H35NO2.ClH/c1-18(2,3)14-19(4,5)16-8-10-17(11-9-16)23-13-12-22-15-20(6,7)21;/h8-11H,12-15,21H2,1-7H3;1H
InChIKeyRBJWZVVRYDTANT-UHFFFAOYSA-N
XLogP4.95
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.97
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium chloride
CID 118296277
2-methyl-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]butan-2-amine;hydrochloride
CID 174237647
1-[2-(4-bromophenoxy)ethoxy]-2-methylpropan-2-amine
CID 64537776
2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 101340597
N-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine
CID 19818977
1-(2-phenylmethoxyethoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 58676284
diphenyl-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethyl]phosphane
CID 15550976
2-methyl-1-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-amine
CID 82354139
2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethanamine
CID 28749749

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-amine;hydrochloride?
The IUPAC name of 2-methyl-1-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-amine;hydrochloride (CID 173054273) is 2-methyl-1-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-amine;hydrochloride.
What is the SMILES notation for 2-methyl-1-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-amine;hydrochloride?
The canonical SMILES for 2-methyl-1-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-amine;hydrochloride is CC(C)(C)CC(C)(C)c1ccc(OCCOCC(C)(C)N)cc1.Cl.
What is the InChIKey of 2-methyl-1-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-amine;hydrochloride?
The InChIKey is RBJWZVVRYDTANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2.ClH/c1-18(2,3)14-19(4,5)16-8-10-17(11-9-16)23-13-12-22-15-20(6,7)21;/h8-11H,12-15,21H2,1-7H3;1H.
What are the key properties of 2-methyl-1-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-amine;hydrochloride?
2-methyl-1-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-amine;hydrochloride has a molecular weight of 357.97 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-amine;hydrochloride is sourced from PubChem (CID 173054273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).