(4-butoxy-3-methoxyphenyl)methyl-(1-hydroxy-2-methylpropan-2-yl)azanium

C16H28NO3+ — CID 2217236

IUPAC(4-butoxy-3-methoxyphenyl)methyl-(1-hydroxy-2-methylpropan-2-yl)azanium
SMILESCCCCOc1ccc(C[NH2+]C(C)(C)CO)cc1OC
InChIInChI=1S/C16H27NO3/c1-5-6-9-20-14-8-7-13(10-15(14)19-4)11-17-16(2,3)12-18/h7-8,10,17-18H,5-6,9,11-12H2,1-4H3/p+1
InChIKeyHDECTQIXWHWWAK-UHFFFAOYSA-O
MW282.40 g/mol
LogP1.71
Rot. Bonds9

About (4-butoxy-3-methoxyphenyl)methyl-(1-hydroxy-2-methylpropan-2-yl)azanium

(4-butoxy-3-methoxyphenyl)methyl-(1-hydroxy-2-methylpropan-2-yl)azanium (PubChem CID 2217236) has the molecular formula C16H28NO3+ and a molecular weight of 282.40 g/mol. Its IUPAC name is (4-butoxy-3-methoxyphenyl)methyl-(1-hydroxy-2-methylpropan-2-yl)azanium.

Molecular Properties

Compound Name(4-butoxy-3-methoxyphenyl)methyl-(1-hydroxy-2-methylpropan-2-yl)azanium
PubChem CID2217236
Molecular FormulaC16H28NO3+
Molecular Weight282.40 g/mol
Exact Mass282.21
IUPAC Name(4-butoxy-3-methoxyphenyl)methyl-(1-hydroxy-2-methylpropan-2-yl)azanium
SMILESCCCCOc1ccc(C[NH2+]C(C)(C)CO)cc1OC
InChIInChI=1S/C16H27NO3/c1-5-6-9-20-14-8-7-13(10-15(14)19-4)11-17-16(2,3)12-18/h7-8,10,17-18H,5-6,9,11-12H2,1-4H3/p+1
InChIKeyHDECTQIXWHWWAK-UHFFFAOYSA-O
XLogP1.71
TPSA55.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-butoxyethoxy)-3-methoxyphenyl]methanol
CID 61035977
4-(bromomethyl)-1-butoxy-2-methoxybenzene
CID 43141728
(4-butoxy-3-methoxyphenyl)methylazanium
CID 7139463
2-(4-butoxy-3-methoxyphenyl)acetonitrile
CID 21245118
1-butoxy-2-methoxy-4-prop-2-enylbenzene
CID 3019586
(3-hexoxy-4-methoxyphenyl)methanol
CID 29006684
N-[(3-methoxy-4-pentoxyphenyl)methyl]-2-methylpropan-2-amine
CID 54847727
2-methoxy-1-pentoxy-4-prop-2-enylbenzene
CID 3024287
[4-butoxy-3-[tert-butyl(dimethyl)silyl]oxyphenyl]methanol
CID 176638011
2-(4-ethyl-2-methoxyphenoxy)ethanol
CID 67567470
[4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol
CID 71341806
[3,4-di(nonoxy)phenyl]methanol
CID 143615493

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-3-methoxyphenyl)methyl-(1-hydroxy-2-methylpropan-2-yl)azanium?
The IUPAC name of (4-butoxy-3-methoxyphenyl)methyl-(1-hydroxy-2-methylpropan-2-yl)azanium (CID 2217236) is (4-butoxy-3-methoxyphenyl)methyl-(1-hydroxy-2-methylpropan-2-yl)azanium.
What is the SMILES notation for (4-butoxy-3-methoxyphenyl)methyl-(1-hydroxy-2-methylpropan-2-yl)azanium?
The canonical SMILES for (4-butoxy-3-methoxyphenyl)methyl-(1-hydroxy-2-methylpropan-2-yl)azanium is CCCCOc1ccc(C[NH2+]C(C)(C)CO)cc1OC.
What is the InChIKey of (4-butoxy-3-methoxyphenyl)methyl-(1-hydroxy-2-methylpropan-2-yl)azanium?
The InChIKey is HDECTQIXWHWWAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H27NO3/c1-5-6-9-20-14-8-7-13(10-15(14)19-4)11-17-16(2,3)12-18/h7-8,10,17-18H,5-6,9,11-12H2,1-4H3/p+1.
What are the key properties of (4-butoxy-3-methoxyphenyl)methyl-(1-hydroxy-2-methylpropan-2-yl)azanium?
(4-butoxy-3-methoxyphenyl)methyl-(1-hydroxy-2-methylpropan-2-yl)azanium has a molecular weight of 282.40 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-3-methoxyphenyl)methyl-(1-hydroxy-2-methylpropan-2-yl)azanium is sourced from PubChem (CID 2217236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).