N-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine

C18H31NO2 — CID 19818977

IUPACN-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine
SMILESCCNOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C18H31NO2/c1-7-19-21-13-12-20-16-10-8-15(9-11-16)18(5,6)14-17(2,3)4/h8-11,19H,7,12-14H2,1-6H3
InChIKeySXTUBFLPSLKXON-UHFFFAOYSA-N
MW293.45 g/mol
LogP4.32
Rot. Bonds8

About N-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine

N-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine (PubChem CID 19818977) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is N-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine.

Molecular Properties

Compound NameN-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine
PubChem CID19818977
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC NameN-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine
SMILESCCNOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C18H31NO2/c1-7-19-21-13-12-20-16-10-8-15(9-11-16)18(5,6)14-17(2,3)4/h8-11,19H,7,12-14H2,1-6H3
InChIKeySXTUBFLPSLKXON-UHFFFAOYSA-N
XLogP4.32
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
2-methyl-1-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-amine;hydrochloride
CID 173054273
dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium chloride
CID 118296277
1-(2-phenylmethoxyethoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 58676284
ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate
CID 144516438
1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 63499116
2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 101340597
3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 16778263
N,N-dimethyl-2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propoxy]ethanamine
CID 177328633
2-methyl-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]butan-2-amine;hydrochloride
CID 174237647

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine?
The IUPAC name of N-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine (CID 19818977) is N-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine.
What is the SMILES notation for N-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine?
The canonical SMILES for N-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine is CCNOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of N-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine?
The InChIKey is SXTUBFLPSLKXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-7-19-21-13-12-20-16-10-8-15(9-11-16)18(5,6)14-17(2,3)4/h8-11,19H,7,12-14H2,1-6H3.
What are the key properties of N-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine?
N-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine has a molecular weight of 293.45 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine is sourced from PubChem (CID 19818977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).