N-tert-butyl-4-(4-fluoro-2-methylphenyl)but-3-en-1-amine

C15H22FN — CID 79598778

IUPACN-tert-butyl-4-(4-fluoro-2-methylphenyl)but-3-en-1-amine
SMILESCc1cc(F)ccc1C=CCCNC(C)(C)C
InChIInChI=1S/C15H22FN/c1-12-11-14(16)9-8-13(12)7-5-6-10-17-15(2,3)4/h5,7-9,11,17H,6,10H2,1-4H3
InChIKeyNIBDMONJTISYSM-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.93
Rot. Bonds4

About N-tert-butyl-4-(4-fluoro-2-methylphenyl)but-3-en-1-amine

N-tert-butyl-4-(4-fluoro-2-methylphenyl)but-3-en-1-amine (PubChem CID 79598778) has the molecular formula C15H22FN and a molecular weight of 235.35 g/mol. Its IUPAC name is N-tert-butyl-4-(4-fluoro-2-methylphenyl)but-3-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-4-(4-fluoro-2-methylphenyl)but-3-en-1-amine
PubChem CID79598778
Molecular FormulaC15H22FN
Molecular Weight235.35 g/mol
Exact Mass235.17
IUPAC NameN-tert-butyl-4-(4-fluoro-2-methylphenyl)but-3-en-1-amine
SMILESCc1cc(F)ccc1C=CCCNC(C)(C)C
InChIInChI=1S/C15H22FN/c1-12-11-14(16)9-8-13(12)7-5-6-10-17-15(2,3)4/h5,7-9,11,17H,6,10H2,1-4H3
InChIKeyNIBDMONJTISYSM-UHFFFAOYSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.93
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

N-tert-butyl-4-(5-fluoro-2-methylphenyl)but-3-en-1-amine
CID 79598780
4-(4-fluoro-2-methylphenyl)-N-methylbut-3-en-1-amine
CID 79591290
(E)-N-tert-butyl-4-(3-fluoro-4-methylphenyl)but-3-en-1-amine
CID 107129532
N-tert-butyl-4-(3-fluoro-5-methylphenyl)but-3-en-1-amine
CID 79703507
N-tert-butyl-3-(5-fluoro-2-methylphenyl)-3-methylbutan-1-amine
CID 81022530
(Z)-2-(4-fluoro-2-methylphenyl)ethenol
CID 134485397
4-(2,5-difluorophenyl)-N-methylbut-3-en-1-amine
CID 79590280
(E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine
CID 107514676
4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine
CID 170495635
N-ethyl-4-(4-methoxy-2-methylphenyl)but-3-en-1-amine
CID 79589795
N-tert-butyl-4-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79599160
(E)-4-(3-bromo-2,6-difluorophenyl)-N-tert-butylbut-3-en-1-amine
CID 106943833

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(4-fluoro-2-methylphenyl)but-3-en-1-amine?
The IUPAC name of N-tert-butyl-4-(4-fluoro-2-methylphenyl)but-3-en-1-amine (CID 79598778) is N-tert-butyl-4-(4-fluoro-2-methylphenyl)but-3-en-1-amine.
What is the SMILES notation for N-tert-butyl-4-(4-fluoro-2-methylphenyl)but-3-en-1-amine?
The canonical SMILES for N-tert-butyl-4-(4-fluoro-2-methylphenyl)but-3-en-1-amine is Cc1cc(F)ccc1C=CCCNC(C)(C)C.
What is the InChIKey of N-tert-butyl-4-(4-fluoro-2-methylphenyl)but-3-en-1-amine?
The InChIKey is NIBDMONJTISYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN/c1-12-11-14(16)9-8-13(12)7-5-6-10-17-15(2,3)4/h5,7-9,11,17H,6,10H2,1-4H3.
What are the key properties of N-tert-butyl-4-(4-fluoro-2-methylphenyl)but-3-en-1-amine?
N-tert-butyl-4-(4-fluoro-2-methylphenyl)but-3-en-1-amine has a molecular weight of 235.35 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(4-fluoro-2-methylphenyl)but-3-en-1-amine is sourced from PubChem (CID 79598778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).