(4-butoxyphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine

C16H23NO2 — CID 105179416

IUPAC(4-butoxyphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
SMILESCCCCOc1ccc(C(N)C2=COCCC2)cc1
InChIInChI=1S/C16H23NO2/c1-2-3-11-19-15-8-6-13(7-9-15)16(17)14-5-4-10-18-12-14/h6-9,12,16H,2-5,10-11,17H2,1H3
InChIKeyKTVXPMWMPOSHCB-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.56
Rot. Bonds6

About (4-butoxyphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine

(4-butoxyphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine (PubChem CID 105179416) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (4-butoxyphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine.

Molecular Properties

Compound Name(4-butoxyphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
PubChem CID105179416
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(4-butoxyphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
SMILESCCCCOc1ccc(C(N)C2=COCCC2)cc1
InChIInChI=1S/C16H23NO2/c1-2-3-11-19-15-8-6-13(7-9-15)16(17)14-5-4-10-18-12-14/h6-9,12,16H,2-5,10-11,17H2,1H3
InChIKeyKTVXPMWMPOSHCB-UHFFFAOYSA-N
XLogP3.56
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
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

(4-butoxyphenyl)-(4-methylphenyl)methanamine
CID 105092574
(4-butoxyphenyl)-(4-chlorophenyl)methanamine
CID 105076576
(4-butoxyphenyl)-(2-methylphenyl)methanamine
CID 105094897
(4-methoxyphenyl)-(4-propoxyphenyl)methanamine
CID 62796455
(4-butoxyphenyl)-(cyclohepten-1-yl)methanol
CID 106657772
(4-butoxyphenyl)-(5-methylthiophen-2-yl)methanamine
CID 105162171
1-(4-butoxyphenyl)-2-cyclopentylethanamine
CID 105139075
1-(4-propoxyphenyl)pentan-1-amine
CID 79016312
(1S)-1-(4-octoxyphenyl)propan-1-amine
CID 78944099
2-(4-chlorophenoxy)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylethanamine
CID 105179377
1-(4-butoxyphenyl)-4-methylpentan-1-amine
CID 105127236
2-butoxy-1-(4-propoxyphenyl)ethanamine
CID 43267600

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine?
The IUPAC name of (4-butoxyphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine (CID 105179416) is (4-butoxyphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine.
What is the SMILES notation for (4-butoxyphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine?
The canonical SMILES for (4-butoxyphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine is CCCCOc1ccc(C(N)C2=COCCC2)cc1.
What is the InChIKey of (4-butoxyphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine?
The InChIKey is KTVXPMWMPOSHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-2-3-11-19-15-8-6-13(7-9-15)16(17)14-5-4-10-18-12-14/h6-9,12,16H,2-5,10-11,17H2,1H3.
What are the key properties of (4-butoxyphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine?
(4-butoxyphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine has a molecular weight of 261.37 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine is sourced from PubChem (CID 105179416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).