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

C15H22FN — CID 107129532

IUPAC(E)-N-tert-butyl-4-(3-fluoro-4-methylphenyl)but-3-en-1-amine
SMILESCc1ccc(/C=C/CCNC(C)(C)C)cc1F
InChIInChI=1S/C15H22FN/c1-12-8-9-13(11-14(12)16)7-5-6-10-17-15(2,3)4/h5,7-9,11,17H,6,10H2,1-4H3/b7-5+
InChIKeyJHVVDMMUCMJRPZ-FNORWQNLSA-N
MW235.35 g/mol
LogP3.93
Rot. Bonds4

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

(E)-N-tert-butyl-4-(3-fluoro-4-methylphenyl)but-3-en-1-amine (PubChem CID 107129532) has the molecular formula C15H22FN and a molecular weight of 235.35 g/mol. Its IUPAC name is (E)-N-tert-butyl-4-(3-fluoro-4-methylphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-tert-butyl-4-(3-fluoro-4-methylphenyl)but-3-en-1-amine
PubChem CID107129532
Molecular FormulaC15H22FN
Molecular Weight235.35 g/mol
Exact Mass235.17
IUPAC Name(E)-N-tert-butyl-4-(3-fluoro-4-methylphenyl)but-3-en-1-amine
SMILESCc1ccc(/C=C/CCNC(C)(C)C)cc1F
InChIInChI=1S/C15H22FN/c1-12-8-9-13(11-14(12)16)7-5-6-10-17-15(2,3)4/h5,7-9,11,17H,6,10H2,1-4H3/b7-5+
InChIKeyJHVVDMMUCMJRPZ-FNORWQNLSA-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-4-methylphenyl)but-3-en-1-amine
CID 76997063
N-[4-(3-fluoro-4-methylphenyl)but-3-enyl]acetamide
CID 170488192
N-tert-butyl-4-(3-fluoro-5-methylphenyl)but-3-en-1-amine
CID 79703507
N-tert-butyl-4-(5-fluoro-2-methylphenyl)but-3-en-1-amine
CID 79598780
N-tert-butyl-4-(4-fluoro-2-methylphenyl)but-3-en-1-amine
CID 79598778
N-tert-butyl-4-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79599160
N-tert-butyl-4-(4-phenylphenyl)but-3-en-1-amine
CID 79592735
N'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine
CID 107444586
4-(3,4-dimethylphenyl)-N-ethylbut-3-en-1-amine
CID 79592282
(E)-4-(3-bromo-2,6-difluorophenyl)-N-tert-butylbut-3-en-1-amine
CID 106943833
N-tert-butyl-4-(4-fluoro-3-methylphenyl)pent-3-en-1-amine
CID 79607279
N-tert-butyl-4-quinolin-3-ylbut-3-en-1-amine
CID 79592558

Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-4-(3-fluoro-4-methylphenyl)but-3-en-1-amine?
The IUPAC name of (E)-N-tert-butyl-4-(3-fluoro-4-methylphenyl)but-3-en-1-amine (CID 107129532) is (E)-N-tert-butyl-4-(3-fluoro-4-methylphenyl)but-3-en-1-amine.
What is the SMILES notation for (E)-N-tert-butyl-4-(3-fluoro-4-methylphenyl)but-3-en-1-amine?
The canonical SMILES for (E)-N-tert-butyl-4-(3-fluoro-4-methylphenyl)but-3-en-1-amine is Cc1ccc(/C=C/CCNC(C)(C)C)cc1F.
What is the InChIKey of (E)-N-tert-butyl-4-(3-fluoro-4-methylphenyl)but-3-en-1-amine?
The InChIKey is JHVVDMMUCMJRPZ-FNORWQNLSA-N. The full InChI is InChI=1S/C15H22FN/c1-12-8-9-13(11-14(12)16)7-5-6-10-17-15(2,3)4/h5,7-9,11,17H,6,10H2,1-4H3/b7-5+.
What are the key properties of (E)-N-tert-butyl-4-(3-fluoro-4-methylphenyl)but-3-en-1-amine?
(E)-N-tert-butyl-4-(3-fluoro-4-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 (E)-N-tert-butyl-4-(3-fluoro-4-methylphenyl)but-3-en-1-amine is sourced from PubChem (CID 107129532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).