N-[2-(3-methoxy-3-methylbutoxy)-1-phenylethyl]propan-1-amine

C17H29NO2 — CID 106665291

IUPACN-[2-(3-methoxy-3-methylbutoxy)-1-phenylethyl]propan-1-amine
SMILESCCCNC(COCCC(C)(C)OC)c1ccccc1
InChIInChI=1S/C17H29NO2/c1-5-12-18-16(15-9-7-6-8-10-15)14-20-13-11-17(2,3)19-4/h6-10,16,18H,5,11-14H2,1-4H3
InChIKeyHPFJRKUBJMWDCT-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.56
Rot. Bonds10

About N-[2-(3-methoxy-3-methylbutoxy)-1-phenylethyl]propan-1-amine

N-[2-(3-methoxy-3-methylbutoxy)-1-phenylethyl]propan-1-amine (PubChem CID 106665291) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is N-[2-(3-methoxy-3-methylbutoxy)-1-phenylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-methoxy-3-methylbutoxy)-1-phenylethyl]propan-1-amine
PubChem CID106665291
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC NameN-[2-(3-methoxy-3-methylbutoxy)-1-phenylethyl]propan-1-amine
SMILESCCCNC(COCCC(C)(C)OC)c1ccccc1
InChIInChI=1S/C17H29NO2/c1-5-12-18-16(15-9-7-6-8-10-15)14-20-13-11-17(2,3)19-4/h6-10,16,18H,5,11-14H2,1-4H3
InChIKeyHPFJRKUBJMWDCT-UHFFFAOYSA-N
XLogP3.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.56
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

3-(3-methoxy-3-methylbutoxy)-2-phenylpropane-1-thiol
CID 106668916
1,5-dimethoxy-5-methyl-1-phenyl-N-propylhexan-2-amine
CID 103031290
3-butoxy-N-(2-methoxy-1-phenylethyl)propan-1-amine
CID 103464688
4-[4-methoxy-4-methyl-1-(propylamino)pentyl]-N,N-dimethylaniline
CID 103031134
1-(2-chlorophenyl)-4-methoxy-4-methyl-N-propylpentan-1-amine
CID 103031576
N-ethyl-2-heptoxy-1-phenylethanamine
CID 63475443
N-[2-propoxy-1-(3-propylphenyl)ethyl]propan-1-amine
CID 116544166
N-[1-(3-chlorophenyl)-2-(2-methoxyethoxy)ethyl]propan-1-amine
CID 114032690
5-methoxy-5-methyl-1-propoxy-N-propylhexan-2-amine
CID 103035628
N-(2-methoxy-1-phenylethyl)-2,2-dimethylbutan-1-amine
CID 103464764
2-(2-cyclopropylethoxy)-N-ethyl-1-phenylethanamine
CID 106200509
1-(3,5-dimethylphenyl)-4-methoxy-4-methyl-N-propylpentan-1-amine
CID 103031317

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxy-3-methylbutoxy)-1-phenylethyl]propan-1-amine?
The IUPAC name of N-[2-(3-methoxy-3-methylbutoxy)-1-phenylethyl]propan-1-amine (CID 106665291) is N-[2-(3-methoxy-3-methylbutoxy)-1-phenylethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-methoxy-3-methylbutoxy)-1-phenylethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-methoxy-3-methylbutoxy)-1-phenylethyl]propan-1-amine is CCCNC(COCCC(C)(C)OC)c1ccccc1.
What is the InChIKey of N-[2-(3-methoxy-3-methylbutoxy)-1-phenylethyl]propan-1-amine?
The InChIKey is HPFJRKUBJMWDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-5-12-18-16(15-9-7-6-8-10-15)14-20-13-11-17(2,3)19-4/h6-10,16,18H,5,11-14H2,1-4H3.
What are the key properties of N-[2-(3-methoxy-3-methylbutoxy)-1-phenylethyl]propan-1-amine?
N-[2-(3-methoxy-3-methylbutoxy)-1-phenylethyl]propan-1-amine has a molecular weight of 279.42 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxy-3-methylbutoxy)-1-phenylethyl]propan-1-amine is sourced from PubChem (CID 106665291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).