2-[4-(pentoxymethyl)phenyl]-N-propylpropan-1-amine

C18H31NO — CID 105350017

IUPAC2-[4-(pentoxymethyl)phenyl]-N-propylpropan-1-amine
SMILESCCCCCOCc1ccc(C(C)CNCCC)cc1
InChIInChI=1S/C18H31NO/c1-4-6-7-13-20-15-17-8-10-18(11-9-17)16(3)14-19-12-5-2/h8-11,16,19H,4-7,12-15H2,1-3H3
InChIKeyOCWOLMPJHSOYRQ-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.50
Rot. Bonds11

About 2-[4-(pentoxymethyl)phenyl]-N-propylpropan-1-amine

2-[4-(pentoxymethyl)phenyl]-N-propylpropan-1-amine (PubChem CID 105350017) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 2-[4-(pentoxymethyl)phenyl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-[4-(pentoxymethyl)phenyl]-N-propylpropan-1-amine
PubChem CID105350017
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name2-[4-(pentoxymethyl)phenyl]-N-propylpropan-1-amine
SMILESCCCCCOCc1ccc(C(C)CNCCC)cc1
InChIInChI=1S/C18H31NO/c1-4-6-7-13-20-15-17-8-10-18(11-9-17)16(3)14-19-12-5-2/h8-11,16,19H,4-7,12-15H2,1-3H3
InChIKeyOCWOLMPJHSOYRQ-UHFFFAOYSA-N
XLogP4.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.50
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-(4-methylpentoxymethyl)phenyl]-N-propylpropan-1-amine
CID 105349722
2-[4-(2-methoxyethoxymethyl)phenyl]-N-propylpropan-1-amine
CID 105349563
2-[4-(cyclopropylmethoxymethyl)phenyl]-N-propylpropan-1-amine
CID 105349891
2-[4-(furan-2-ylmethoxymethyl)phenyl]-N-propylpropan-1-amine
CID 105349096
2-[4-(2-methylbutan-2-yloxymethyl)phenyl]-N-propylpropan-1-amine
CID 105349742
N-[[4-(hexoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 63492309
N-propyl-2-[4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]propan-1-amine
CID 105351075
2-[4-(2-butoxyethoxymethyl)phenyl]propan-1-amine
CID 105349646
1-dodecan-2-yl-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]benzene
CID 118325862
N-[2-[4-(propoxymethyl)phenyl]propyl]cyclopropanamine
CID 105349962
2-[4-(oxetan-3-yloxymethyl)phenyl]-N-propylpropan-1-amine
CID 102608263
2-[(4-tetradecan-2-ylphenyl)methoxy]ethanol
CID 118325776

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pentoxymethyl)phenyl]-N-propylpropan-1-amine?
The IUPAC name of 2-[4-(pentoxymethyl)phenyl]-N-propylpropan-1-amine (CID 105350017) is 2-[4-(pentoxymethyl)phenyl]-N-propylpropan-1-amine.
What is the SMILES notation for 2-[4-(pentoxymethyl)phenyl]-N-propylpropan-1-amine?
The canonical SMILES for 2-[4-(pentoxymethyl)phenyl]-N-propylpropan-1-amine is CCCCCOCc1ccc(C(C)CNCCC)cc1.
What is the InChIKey of 2-[4-(pentoxymethyl)phenyl]-N-propylpropan-1-amine?
The InChIKey is OCWOLMPJHSOYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-4-6-7-13-20-15-17-8-10-18(11-9-17)16(3)14-19-12-5-2/h8-11,16,19H,4-7,12-15H2,1-3H3.
What are the key properties of 2-[4-(pentoxymethyl)phenyl]-N-propylpropan-1-amine?
2-[4-(pentoxymethyl)phenyl]-N-propylpropan-1-amine has a molecular weight of 277.45 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pentoxymethyl)phenyl]-N-propylpropan-1-amine is sourced from PubChem (CID 105350017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).