butyl-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]azanium

C17H30NO+ — CID 2581324

IUPACbutyl-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]azanium
SMILESCCCC[NH2+]CCCOc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C17H29NO/c1-5-6-10-18-11-7-12-19-16-8-9-17(14(2)3)15(4)13-16/h8-9,13-14,18H,5-7,10-12H2,1-4H3/p+1
InChIKeyZCJCRMQNAAVJHX-UHFFFAOYSA-O
MW264.43 g/mol
LogP3.25
Rot. Bonds9

About butyl-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]azanium

butyl-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]azanium (PubChem CID 2581324) has the molecular formula C17H30NO+ and a molecular weight of 264.43 g/mol. Its IUPAC name is butyl-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]azanium.

Molecular Properties

Compound Namebutyl-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]azanium
PubChem CID2581324
Molecular FormulaC17H30NO+
Molecular Weight264.43 g/mol
Exact Mass264.23
IUPAC Namebutyl-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]azanium
SMILESCCCC[NH2+]CCCOc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C17H29NO/c1-5-6-10-18-11-7-12-19-16-8-9-17(14(2)3)15(4)13-16/h8-9,13-14,18H,5-7,10-12H2,1-4H3/p+1
InChIKeyZCJCRMQNAAVJHX-UHFFFAOYSA-O
XLogP3.25
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methyl-4-propan-2-ylphenoxy)butyl-prop-2-enylazanium
CID 2300224
3-(3-methyl-4-propan-2-ylphenoxy)propan-1-ol
CID 43509991
N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]hexan-1-amine
CID 60661709
5-(3-methyl-4-propan-2-ylphenoxy)-N-propylpentan-1-amine
CID 63498576
N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid
CID 2924198
4-(3-methyl-4-propan-2-ylphenoxy)-N-propan-2-ylbutan-1-amine
CID 55077310
3-[4-[(2R)-butan-2-yl]phenoxy]propyl-butylazanium
CID 2298384
2-methyl-N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]propan-2-amine
CID 2299544
(2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine
CID 2182357
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
butyl-[2-(3-methoxyphenoxy)ethyl]azanium
CID 2262768
3-methyl-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine
CID 60690385

Frequently Asked Questions

What is the IUPAC name of butyl-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]azanium?
The IUPAC name of butyl-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]azanium (CID 2581324) is butyl-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]azanium.
What is the SMILES notation for butyl-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]azanium?
The canonical SMILES for butyl-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]azanium is CCCC[NH2+]CCCOc1ccc(C(C)C)c(C)c1.
What is the InChIKey of butyl-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]azanium?
The InChIKey is ZCJCRMQNAAVJHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H29NO/c1-5-6-10-18-11-7-12-19-16-8-9-17(14(2)3)15(4)13-16/h8-9,13-14,18H,5-7,10-12H2,1-4H3/p+1.
What are the key properties of butyl-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]azanium?
butyl-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]azanium has a molecular weight of 264.43 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]azanium is sourced from PubChem (CID 2581324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).