4-(3-tert-butylphenoxy)-1-(4-fluorophenyl)butan-1-amine

C20H26FNO — CID 10313625

IUPAC4-(3-tert-butylphenoxy)-1-(4-fluorophenyl)butan-1-amine
SMILESCC(C)(C)c1cccc(OCCCC(N)c2ccc(F)cc2)c1
InChIInChI=1S/C20H26FNO/c1-20(2,3)16-6-4-7-18(14-16)23-13-5-8-19(22)15-9-11-17(21)12-10-15/h4,6-7,9-12,14,19H,5,8,13,22H2,1-3H3
InChIKeyGPXURLZNHMAUFV-UHFFFAOYSA-N
MW315.43 g/mol
LogP4.98
Rot. Bonds6

About 4-(3-tert-butylphenoxy)-1-(4-fluorophenyl)butan-1-amine

4-(3-tert-butylphenoxy)-1-(4-fluorophenyl)butan-1-amine (PubChem CID 10313625) has the molecular formula C20H26FNO and a molecular weight of 315.43 g/mol. Its IUPAC name is 4-(3-tert-butylphenoxy)-1-(4-fluorophenyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-tert-butylphenoxy)-1-(4-fluorophenyl)butan-1-amine
PubChem CID10313625
Molecular FormulaC20H26FNO
Molecular Weight315.43 g/mol
Exact Mass315.20
IUPAC Name4-(3-tert-butylphenoxy)-1-(4-fluorophenyl)butan-1-amine
SMILESCC(C)(C)c1cccc(OCCCC(N)c2ccc(F)cc2)c1
InChIInChI=1S/C20H26FNO/c1-20(2,3)16-6-4-7-18(14-16)23-13-5-8-19(22)15-9-11-17(21)12-10-15/h4,6-7,9-12,14,19H,5,8,13,22H2,1-3H3
InChIKeyGPXURLZNHMAUFV-UHFFFAOYSA-N
XLogP4.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 54.98
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

(2S)-4-(3-tert-butylphenoxy)butan-2-amine
CID 39245152
6-(3-tert-butylphenoxy)hexan-3-ol
CID 106802689
2-(3-tert-butylphenoxy)-1-phenylethanamine
CID 43351796
4-(4-tert-butylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride
CID 19996188
3-[2-(3-tert-butylphenoxy)ethoxy]aniline
CID 39386100
1-tert-butyl-3-(5-methoxypentoxy)benzene
CID 71001678
3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine
CID 2994010
1-(3-tert-butylphenoxy)-3,3-dimethylbutan-2-amine
CID 43351797
6-(3-fluorophenoxy)hexan-3-amine
CID 106800736
1-(4-fluorophenyl)pentan-1-amine;hydrochloride
CID 86262916
2-amino-6-(3-tert-butylphenoxy)-2-methylhexan-1-ol
CID 64807091
1-(3-tert-butylphenoxy)-4-methylpentan-3-one
CID 39351110

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylphenoxy)-1-(4-fluorophenyl)butan-1-amine?
The IUPAC name of 4-(3-tert-butylphenoxy)-1-(4-fluorophenyl)butan-1-amine (CID 10313625) is 4-(3-tert-butylphenoxy)-1-(4-fluorophenyl)butan-1-amine.
What is the SMILES notation for 4-(3-tert-butylphenoxy)-1-(4-fluorophenyl)butan-1-amine?
The canonical SMILES for 4-(3-tert-butylphenoxy)-1-(4-fluorophenyl)butan-1-amine is CC(C)(C)c1cccc(OCCCC(N)c2ccc(F)cc2)c1.
What is the InChIKey of 4-(3-tert-butylphenoxy)-1-(4-fluorophenyl)butan-1-amine?
The InChIKey is GPXURLZNHMAUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO/c1-20(2,3)16-6-4-7-18(14-16)23-13-5-8-19(22)15-9-11-17(21)12-10-15/h4,6-7,9-12,14,19H,5,8,13,22H2,1-3H3.
What are the key properties of 4-(3-tert-butylphenoxy)-1-(4-fluorophenyl)butan-1-amine?
4-(3-tert-butylphenoxy)-1-(4-fluorophenyl)butan-1-amine has a molecular weight of 315.43 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylphenoxy)-1-(4-fluorophenyl)butan-1-amine is sourced from PubChem (CID 10313625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).