N-tert-butyl-4-(2-fluoro-4-methoxyphenyl)butan-1-amine

C15H24FNO — CID 65303427

IUPACN-tert-butyl-4-(2-fluoro-4-methoxyphenyl)butan-1-amine
SMILESCOc1ccc(CCCCNC(C)(C)C)c(F)c1
InChIInChI=1S/C15H24FNO/c1-15(2,3)17-10-6-5-7-12-8-9-13(18-4)11-14(12)16/h8-9,11,17H,5-7,10H2,1-4H3
InChIKeyBUSHOENIKMNFPH-UHFFFAOYSA-N
MW253.36 g/mol
LogP3.55
Rot. Bonds6

About N-tert-butyl-4-(2-fluoro-4-methoxyphenyl)butan-1-amine

N-tert-butyl-4-(2-fluoro-4-methoxyphenyl)butan-1-amine (PubChem CID 65303427) has the molecular formula C15H24FNO and a molecular weight of 253.36 g/mol. Its IUPAC name is N-tert-butyl-4-(2-fluoro-4-methoxyphenyl)butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-4-(2-fluoro-4-methoxyphenyl)butan-1-amine
PubChem CID65303427
Molecular FormulaC15H24FNO
Molecular Weight253.36 g/mol
Exact Mass253.18
IUPAC NameN-tert-butyl-4-(2-fluoro-4-methoxyphenyl)butan-1-amine
SMILESCOc1ccc(CCCCNC(C)(C)C)c(F)c1
InChIInChI=1S/C15H24FNO/c1-15(2,3)17-10-6-5-7-12-8-9-13(18-4)11-14(12)16/h8-9,11,17H,5-7,10H2,1-4H3
InChIKeyBUSHOENIKMNFPH-UHFFFAOYSA-N
XLogP3.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(2-fluoro-4-methoxyphenyl)butan-1-amine?
The IUPAC name of N-tert-butyl-4-(2-fluoro-4-methoxyphenyl)butan-1-amine (CID 65303427) is N-tert-butyl-4-(2-fluoro-4-methoxyphenyl)butan-1-amine.
What is the SMILES notation for N-tert-butyl-4-(2-fluoro-4-methoxyphenyl)butan-1-amine?
The canonical SMILES for N-tert-butyl-4-(2-fluoro-4-methoxyphenyl)butan-1-amine is COc1ccc(CCCCNC(C)(C)C)c(F)c1.
What is the InChIKey of N-tert-butyl-4-(2-fluoro-4-methoxyphenyl)butan-1-amine?
The InChIKey is BUSHOENIKMNFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FNO/c1-15(2,3)17-10-6-5-7-12-8-9-13(18-4)11-14(12)16/h8-9,11,17H,5-7,10H2,1-4H3.
What are the key properties of N-tert-butyl-4-(2-fluoro-4-methoxyphenyl)butan-1-amine?
N-tert-butyl-4-(2-fluoro-4-methoxyphenyl)butan-1-amine has a molecular weight of 253.36 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(2-fluoro-4-methoxyphenyl)butan-1-amine is sourced from PubChem (CID 65303427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).