4-(4-tert-butyl-2-methylphenoxy)butyl-propan-2-ylazanium

C18H32NO+ — CID 2296459

IUPAC4-(4-tert-butyl-2-methylphenoxy)butyl-propan-2-ylazanium
SMILESCc1cc(C(C)(C)C)ccc1OCCCC[NH2+]C(C)C
InChIInChI=1S/C18H31NO/c1-14(2)19-11-7-8-12-20-17-10-9-16(13-15(17)3)18(4,5)6/h9-10,13-14,19H,7-8,11-12H2,1-6H3/p+1
InChIKeyYGDVUALGYWPORC-UHFFFAOYSA-O
MW278.46 g/mol
LogP3.42
Rot. Bonds7

About 4-(4-tert-butyl-2-methylphenoxy)butyl-propan-2-ylazanium

4-(4-tert-butyl-2-methylphenoxy)butyl-propan-2-ylazanium (PubChem CID 2296459) has the molecular formula C18H32NO+ and a molecular weight of 278.46 g/mol. Its IUPAC name is 4-(4-tert-butyl-2-methylphenoxy)butyl-propan-2-ylazanium.

Molecular Properties

Compound Name4-(4-tert-butyl-2-methylphenoxy)butyl-propan-2-ylazanium
PubChem CID2296459
Molecular FormulaC18H32NO+
Molecular Weight278.46 g/mol
Exact Mass278.25
IUPAC Name4-(4-tert-butyl-2-methylphenoxy)butyl-propan-2-ylazanium
SMILESCc1cc(C(C)(C)C)ccc1OCCCC[NH2+]C(C)C
InChIInChI=1S/C18H31NO/c1-14(2)19-11-7-8-12-20-17-10-9-16(13-15(17)3)18(4,5)6/h9-10,13-14,19H,7-8,11-12H2,1-6H3/p+1
InChIKeyYGDVUALGYWPORC-UHFFFAOYSA-O
XLogP3.42
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.42
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

2-azaniumylethyl-[4-(4-tert-butyl-2-methylphenoxy)butyl]azanium
CID 2299424
4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene
CID 43351908
6-(4-tert-butyl-2-methylphenoxy)-N-methylhexan-2-amine
CID 63500535
butyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium
CID 2580791
N-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine
CID 2181390
4-tert-butyl-1-but-3-ynoxy-2-methylbenzene
CID 55248880
[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium
CID 7872632
N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine
CID 2297128
2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium
CID 2297274
4-tert-butyl-1-[2-(2-chloroethoxy)ethoxy]-2-methylbenzene
CID 63664014
3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile
CID 43367500
2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]-N,N-dimethylethanamine
CID 2181239

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-2-methylphenoxy)butyl-propan-2-ylazanium?
The IUPAC name of 4-(4-tert-butyl-2-methylphenoxy)butyl-propan-2-ylazanium (CID 2296459) is 4-(4-tert-butyl-2-methylphenoxy)butyl-propan-2-ylazanium.
What is the SMILES notation for 4-(4-tert-butyl-2-methylphenoxy)butyl-propan-2-ylazanium?
The canonical SMILES for 4-(4-tert-butyl-2-methylphenoxy)butyl-propan-2-ylazanium is Cc1cc(C(C)(C)C)ccc1OCCCC[NH2+]C(C)C.
What is the InChIKey of 4-(4-tert-butyl-2-methylphenoxy)butyl-propan-2-ylazanium?
The InChIKey is YGDVUALGYWPORC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H31NO/c1-14(2)19-11-7-8-12-20-17-10-9-16(13-15(17)3)18(4,5)6/h9-10,13-14,19H,7-8,11-12H2,1-6H3/p+1.
What are the key properties of 4-(4-tert-butyl-2-methylphenoxy)butyl-propan-2-ylazanium?
4-(4-tert-butyl-2-methylphenoxy)butyl-propan-2-ylazanium has a molecular weight of 278.46 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-2-methylphenoxy)butyl-propan-2-ylazanium is sourced from PubChem (CID 2296459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).