N-tert-butyl-4-(3-fluoro-5-methylphenyl)but-3-en-1-amine

C15H22FN — CID 79703507

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

About N-tert-butyl-4-(3-fluoro-5-methylphenyl)but-3-en-1-amine

N-tert-butyl-4-(3-fluoro-5-methylphenyl)but-3-en-1-amine (PubChem CID 79703507) has the molecular formula C15H22FN and a molecular weight of 235.35 g/mol. Its IUPAC name is N-tert-butyl-4-(3-fluoro-5-methylphenyl)but-3-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-4-(3-fluoro-5-methylphenyl)but-3-en-1-amine
PubChem CID79703507
Molecular FormulaC15H22FN
Molecular Weight235.35 g/mol
Exact Mass235.17
IUPAC NameN-tert-butyl-4-(3-fluoro-5-methylphenyl)but-3-en-1-amine
SMILESCc1cc(F)cc(C=CCCNC(C)(C)C)c1
InChIInChI=1S/C15H22FN/c1-12-9-13(11-14(16)10-12)7-5-6-8-17-15(2,3)4/h5,7,9-11,17H,6,8H2,1-4H3
InChIKeyJDWVYBQGORZWMJ-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

4-(3-fluoro-5-methylphenyl)-N-methylbut-3-en-1-amine
CID 79705493
(E)-N-tert-butyl-4-(3-fluoro-4-methylphenyl)but-3-en-1-amine
CID 107129532
N-tert-butyl-4-(5-fluoro-2-methylphenyl)but-3-en-1-amine
CID 79598780
1-fluoro-3-[(E)-hex-1-enyl]-5-methylbenzene
CID 21304348
N-tert-butyl-4-(4-fluoro-2-methylphenyl)but-3-en-1-amine
CID 79598778
3-(3-fluoro-5-methylphenyl)prop-2-ene-1-thiol
CID 169454674
N-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170496221
N-tert-butyl-4-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79599160
4-(3,5-dimethylphenyl)-N-propan-2-ylbut-3-en-1-amine
CID 79591077
N-tert-butyl-4-(4-phenylphenyl)but-3-en-1-amine
CID 79592735
methyl 4-(3-fluoro-5-methylphenyl)but-3-enoate
CID 170500418
N-tert-butyl-4-quinolin-3-ylbut-3-en-1-amine
CID 79592558

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(3-fluoro-5-methylphenyl)but-3-en-1-amine?
The IUPAC name of N-tert-butyl-4-(3-fluoro-5-methylphenyl)but-3-en-1-amine (CID 79703507) is N-tert-butyl-4-(3-fluoro-5-methylphenyl)but-3-en-1-amine.
What is the SMILES notation for N-tert-butyl-4-(3-fluoro-5-methylphenyl)but-3-en-1-amine?
The canonical SMILES for N-tert-butyl-4-(3-fluoro-5-methylphenyl)but-3-en-1-amine is Cc1cc(F)cc(C=CCCNC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-4-(3-fluoro-5-methylphenyl)but-3-en-1-amine?
The InChIKey is JDWVYBQGORZWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN/c1-12-9-13(11-14(16)10-12)7-5-6-8-17-15(2,3)4/h5,7,9-11,17H,6,8H2,1-4H3.
What are the key properties of N-tert-butyl-4-(3-fluoro-5-methylphenyl)but-3-en-1-amine?
N-tert-butyl-4-(3-fluoro-5-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-(3-fluoro-5-methylphenyl)but-3-en-1-amine is sourced from PubChem (CID 79703507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).