N-[1-(4-fluorophenyl)ethyl]-3-methylbut-3-en-1-amine

C13H18FN — CID 114449108

IUPACN-[1-(4-fluorophenyl)ethyl]-3-methylbut-3-en-1-amine
SMILESC=C(C)CCNC(C)c1ccc(F)cc1
InChIInChI=1S/C13H18FN/c1-10(2)8-9-15-11(3)12-4-6-13(14)7-5-12/h4-7,11,15H,1,8-9H2,2-3H3
InChIKeyCSHULOAWDJXWDC-UHFFFAOYSA-N
MW207.29 g/mol
LogP3.44
Rot. Bonds5

About N-[1-(4-fluorophenyl)ethyl]-3-methylbut-3-en-1-amine

N-[1-(4-fluorophenyl)ethyl]-3-methylbut-3-en-1-amine (PubChem CID 114449108) has the molecular formula C13H18FN and a molecular weight of 207.29 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-3-methylbut-3-en-1-amine.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-3-methylbut-3-en-1-amine
PubChem CID114449108
Molecular FormulaC13H18FN
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-3-methylbut-3-en-1-amine
SMILESC=C(C)CCNC(C)c1ccc(F)cc1
InChIInChI=1S/C13H18FN/c1-10(2)8-9-15-11(3)12-4-6-13(14)7-5-12/h4-7,11,15H,1,8-9H2,2-3H3
InChIKeyCSHULOAWDJXWDC-UHFFFAOYSA-N
XLogP3.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-fluorophenyl)ethylamino]propanoic acid
CID 43087255
3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-N,N-dimethylpropanamide
CID 81348231
N'-[1-(4-fluorophenyl)ethyl]ethane-1,2-diamine
CID 60887762
N-ethyl-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 81347490
2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 81348608
2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethoxy]ethanol
CID 28727479
ethyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]propanoate
CID 81348224
4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbutan-2-ol
CID 81348060
N-ethyl-1-(4-fluorophenyl)ethanamine
CID 21251078
3-[1-(4-fluorophenyl)ethylamino]-N-(2-methyl-4-oxopentan-2-yl)propanamide
CID 47006436
(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propan-2-ol
CID 93033609
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-phenylprop-2-en-1-amine
CID 115328410

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-3-methylbut-3-en-1-amine?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-3-methylbut-3-en-1-amine (CID 114449108) is N-[1-(4-fluorophenyl)ethyl]-3-methylbut-3-en-1-amine.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-3-methylbut-3-en-1-amine?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-3-methylbut-3-en-1-amine is C=C(C)CCNC(C)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-3-methylbut-3-en-1-amine?
The InChIKey is CSHULOAWDJXWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN/c1-10(2)8-9-15-11(3)12-4-6-13(14)7-5-12/h4-7,11,15H,1,8-9H2,2-3H3.
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-3-methylbut-3-en-1-amine?
N-[1-(4-fluorophenyl)ethyl]-3-methylbut-3-en-1-amine has a molecular weight of 207.29 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-3-methylbut-3-en-1-amine is sourced from PubChem (CID 114449108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).