2-[4-(4-methylpentoxymethyl)phenyl]propan-1-amine

C16H27NO — CID 105349727

IUPAC2-[4-(4-methylpentoxymethyl)phenyl]propan-1-amine
SMILESCC(C)CCCOCc1ccc(C(C)CN)cc1
InChIInChI=1S/C16H27NO/c1-13(2)5-4-10-18-12-15-6-8-16(9-7-15)14(3)11-17/h6-9,13-14H,4-5,10-12,17H2,1-3H3
InChIKeyJFNHWSJQMHWBEW-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.70
Rot. Bonds8

About 2-[4-(4-methylpentoxymethyl)phenyl]propan-1-amine

2-[4-(4-methylpentoxymethyl)phenyl]propan-1-amine (PubChem CID 105349727) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-[4-(4-methylpentoxymethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name2-[4-(4-methylpentoxymethyl)phenyl]propan-1-amine
PubChem CID105349727
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name2-[4-(4-methylpentoxymethyl)phenyl]propan-1-amine
SMILESCC(C)CCCOCc1ccc(C(C)CN)cc1
InChIInChI=1S/C16H27NO/c1-13(2)5-4-10-18-12-15-6-8-16(9-7-15)14(3)11-17/h6-9,13-14H,4-5,10-12,17H2,1-3H3
InChIKeyJFNHWSJQMHWBEW-UHFFFAOYSA-N
XLogP3.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-butoxyethoxymethyl)phenyl]propan-1-amine
CID 105349646
2-[4-(4-methylpentoxymethyl)phenyl]-N-propylpropan-1-amine
CID 105349722
2-[4-(phenylmethoxymethyl)phenyl]propan-1-amine
CID 105349042
N-methyl-2-[4-(pent-4-enoxymethyl)phenyl]propan-1-amine
CID 105351103
[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methanamine
CID 28996219
1-(3-methylbutoxymethyl)-4-(propoxymethyl)benzene
CID 118041316
2-[4-[(4-methylphenoxy)methyl]phenyl]propan-1-amine
CID 105350241
2-[4-[(4-ethylphenoxy)methyl]phenyl]propan-1-amine
CID 105350533
2-[4-[(4-ethoxyphenoxy)methyl]phenyl]propan-1-amine
CID 105350465
2-[(4-tetradecan-2-ylphenyl)methoxy]ethanol
CID 118325776
1-(4-methoxyphenyl)-2-(4-methylpentoxy)ethanamine
CID 43127754
1-bromo-3-(4-methylpentoxymethyl)benzene
CID 55219648

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpentoxymethyl)phenyl]propan-1-amine?
The IUPAC name of 2-[4-(4-methylpentoxymethyl)phenyl]propan-1-amine (CID 105349727) is 2-[4-(4-methylpentoxymethyl)phenyl]propan-1-amine.
What is the SMILES notation for 2-[4-(4-methylpentoxymethyl)phenyl]propan-1-amine?
The canonical SMILES for 2-[4-(4-methylpentoxymethyl)phenyl]propan-1-amine is CC(C)CCCOCc1ccc(C(C)CN)cc1.
What is the InChIKey of 2-[4-(4-methylpentoxymethyl)phenyl]propan-1-amine?
The InChIKey is JFNHWSJQMHWBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-13(2)5-4-10-18-12-15-6-8-16(9-7-15)14(3)11-17/h6-9,13-14H,4-5,10-12,17H2,1-3H3.
What are the key properties of 2-[4-(4-methylpentoxymethyl)phenyl]propan-1-amine?
2-[4-(4-methylpentoxymethyl)phenyl]propan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpentoxymethyl)phenyl]propan-1-amine is sourced from PubChem (CID 105349727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).