1-[3-methoxy-4-(2-propoxyethoxy)phenyl]butan-2-amine

C16H27NO3 — CID 106455589

IUPAC1-[3-methoxy-4-(2-propoxyethoxy)phenyl]butan-2-amine
SMILESCCCOCCOc1ccc(CC(N)CC)cc1OC
InChIInChI=1S/C16H27NO3/c1-4-8-19-9-10-20-15-7-6-13(11-14(17)5-2)12-16(15)18-3/h6-7,12,14H,4-5,8-11,17H2,1-3H3
InChIKeySZAHJTYGXQRIEU-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.78
Rot. Bonds10

About 1-[3-methoxy-4-(2-propoxyethoxy)phenyl]butan-2-amine

1-[3-methoxy-4-(2-propoxyethoxy)phenyl]butan-2-amine (PubChem CID 106455589) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[3-methoxy-4-(2-propoxyethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-methoxy-4-(2-propoxyethoxy)phenyl]butan-2-amine
PubChem CID106455589
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name1-[3-methoxy-4-(2-propoxyethoxy)phenyl]butan-2-amine
SMILESCCCOCCOc1ccc(CC(N)CC)cc1OC
InChIInChI=1S/C16H27NO3/c1-4-8-19-9-10-20-15-7-6-13(11-14(17)5-2)12-16(15)18-3/h6-7,12,14H,4-5,8-11,17H2,1-3H3
InChIKeySZAHJTYGXQRIEU-UHFFFAOYSA-N
XLogP2.78
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-methoxy-3-(2-propoxyethoxy)phenyl]butan-2-amine
CID 106455598
1-(4-butoxy-3-methoxyphenyl)butan-2-amine
CID 54929034
1-[4-(3-fluoropropoxy)-3-methoxyphenyl]butan-2-amine
CID 81114497
1-[4-[(E)-but-2-enoxy]-3-methoxyphenyl]butan-2-amine
CID 54928940
1-[4-[2-(2-chloroethoxy)ethoxy]-3-methoxyphenyl]propan-2-amine
CID 170864453
1-(3-methoxy-4-prop-2-ynoxyphenyl)butan-2-amine;hydrochloride
CID 170889669
3-[5-(2-aminobutyl)-2-methoxyphenoxy]propanamide
CID 60907156
(2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]butan-2-amine
CID 100949044
1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine
CID 170890539
ethyl 2-[4-(2-aminobutyl)-2-methoxyphenoxy]acetate
CID 60906795
1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride
CID 170890189
1-[3-methoxy-4-(2-propoxyethoxy)phenyl]ethanol
CID 106453708

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(2-propoxyethoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3-methoxy-4-(2-propoxyethoxy)phenyl]butan-2-amine (CID 106455589) is 1-[3-methoxy-4-(2-propoxyethoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-methoxy-4-(2-propoxyethoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-methoxy-4-(2-propoxyethoxy)phenyl]butan-2-amine is CCCOCCOc1ccc(CC(N)CC)cc1OC.
What is the InChIKey of 1-[3-methoxy-4-(2-propoxyethoxy)phenyl]butan-2-amine?
The InChIKey is SZAHJTYGXQRIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-4-8-19-9-10-20-15-7-6-13(11-14(17)5-2)12-16(15)18-3/h6-7,12,14H,4-5,8-11,17H2,1-3H3.
What are the key properties of 1-[3-methoxy-4-(2-propoxyethoxy)phenyl]butan-2-amine?
1-[3-methoxy-4-(2-propoxyethoxy)phenyl]butan-2-amine has a molecular weight of 281.40 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(2-propoxyethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 106455589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).