(4-butoxy-3-methoxyphenyl)methylazanium

C12H20NO2+ — CID 7139463

IUPAC(4-butoxy-3-methoxyphenyl)methylazanium
SMILESCCCCOc1ccc(C[NH3+])cc1OC
InChIInChI=1S/C12H19NO2/c1-3-4-7-15-11-6-5-10(9-13)8-12(11)14-2/h5-6,8H,3-4,7,9,13H2,1-2H3/p+1
InChIKeyKDBHTBKQLVCHLZ-UHFFFAOYSA-O
MW210.30 g/mol
LogP1.62
Rot. Bonds6

About (4-butoxy-3-methoxyphenyl)methylazanium

(4-butoxy-3-methoxyphenyl)methylazanium (PubChem CID 7139463) has the molecular formula C12H20NO2+ and a molecular weight of 210.30 g/mol. Its IUPAC name is (4-butoxy-3-methoxyphenyl)methylazanium.

Molecular Properties

Compound Name(4-butoxy-3-methoxyphenyl)methylazanium
PubChem CID7139463
Molecular FormulaC12H20NO2+
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name(4-butoxy-3-methoxyphenyl)methylazanium
SMILESCCCCOc1ccc(C[NH3+])cc1OC
InChIInChI=1S/C12H19NO2/c1-3-4-7-15-11-6-5-10(9-13)8-12(11)14-2/h5-6,8H,3-4,7,9,13H2,1-2H3/p+1
InChIKeyKDBHTBKQLVCHLZ-UHFFFAOYSA-O
XLogP1.62
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 51.62
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

4-(bromomethyl)-1-butoxy-2-methoxybenzene
CID 43141728
2-(4-butoxy-3-methoxyphenyl)acetonitrile
CID 21245118
1-butoxy-2-methoxy-4-prop-2-enylbenzene
CID 3019586
[4-(2-butoxyethoxy)-3-methoxyphenyl]methanol
CID 61035977
1-(4-butoxy-3-methoxyphenyl)butan-2-amine
CID 54929034
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178
2-methoxy-1-pentoxy-4-prop-2-enylbenzene
CID 3024287
(3,4-diethoxyphenyl)methylazanium
CID 7019296
N-[(3-methoxy-4-pentoxyphenyl)methyl]-2-methylpropan-2-amine
CID 54847727
2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 7139436
2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
CID 112547109
(4-butoxy-3-methoxyphenyl)methyl-(1-hydroxy-2-methylpropan-2-yl)azanium
CID 2217236

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-3-methoxyphenyl)methylazanium?
The IUPAC name of (4-butoxy-3-methoxyphenyl)methylazanium (CID 7139463) is (4-butoxy-3-methoxyphenyl)methylazanium.
What is the SMILES notation for (4-butoxy-3-methoxyphenyl)methylazanium?
The canonical SMILES for (4-butoxy-3-methoxyphenyl)methylazanium is CCCCOc1ccc(C[NH3+])cc1OC.
What is the InChIKey of (4-butoxy-3-methoxyphenyl)methylazanium?
The InChIKey is KDBHTBKQLVCHLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19NO2/c1-3-4-7-15-11-6-5-10(9-13)8-12(11)14-2/h5-6,8H,3-4,7,9,13H2,1-2H3/p+1.
What are the key properties of (4-butoxy-3-methoxyphenyl)methylazanium?
(4-butoxy-3-methoxyphenyl)methylazanium has a molecular weight of 210.30 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-3-methoxyphenyl)methylazanium is sourced from PubChem (CID 7139463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).