N-butyl-N-ethyl-2-fluoro-5-[(prop-2-enylamino)methyl]aniline

C16H25FN2 — CID 84753418

IUPACN-butyl-N-ethyl-2-fluoro-5-[(prop-2-enylamino)methyl]aniline
SMILESC=CCNCc1ccc(F)c(N(CC)CCCC)c1
InChIInChI=1S/C16H25FN2/c1-4-7-11-19(6-3)16-12-14(8-9-15(16)17)13-18-10-5-2/h5,8-9,12,18H,2,4,6-7,10-11,13H2,1,3H3
InChIKeySEHVZHUREKWALS-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.73
Rot. Bonds9

About N-butyl-N-ethyl-2-fluoro-5-[(prop-2-enylamino)methyl]aniline

N-butyl-N-ethyl-2-fluoro-5-[(prop-2-enylamino)methyl]aniline (PubChem CID 84753418) has the molecular formula C16H25FN2 and a molecular weight of 264.39 g/mol. Its IUPAC name is N-butyl-N-ethyl-2-fluoro-5-[(prop-2-enylamino)methyl]aniline.

Molecular Properties

Compound NameN-butyl-N-ethyl-2-fluoro-5-[(prop-2-enylamino)methyl]aniline
PubChem CID84753418
Molecular FormulaC16H25FN2
Molecular Weight264.39 g/mol
Exact Mass264.20
IUPAC NameN-butyl-N-ethyl-2-fluoro-5-[(prop-2-enylamino)methyl]aniline
SMILESC=CCNCc1ccc(F)c(N(CC)CCCC)c1
InChIInChI=1S/C16H25FN2/c1-4-7-11-19(6-3)16-12-14(8-9-15(16)17)13-18-10-5-2/h5,8-9,12,18H,2,4,6-7,10-11,13H2,1,3H3
InChIKeySEHVZHUREKWALS-UHFFFAOYSA-N
XLogP3.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-fluoro-N-methyl-5-[(prop-2-enylamino)methyl]aniline
CID 84753849
2-fluoro-N,N-bis(prop-2-enyl)-5-[(prop-2-enylamino)methyl]aniline
CID 84753592
3-[[3-[ethyl(2-hydroxyethyl)amino]-4-fluorophenyl]methylamino]propan-1-ol
CID 84753642
5-(ethylaminomethyl)-2-fluoro-N,N-dipropylaniline
CID 84753347
3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid
CID 84754002
N-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline
CID 63550946
N,N-diethyl-2-fluoro-5-[[(2-fluorophenyl)methylamino]methyl]aniline
CID 84753702
2-[[3-(diethylamino)-4-fluorophenyl]methylamino]acetic acid
CID 84753673
N-benzyl-N-ethyl-2-fluoro-5-(propylaminomethyl)aniline
CID 84753514
N-ethyl-4-(ethylaminomethyl)-2-fluoro-N-propylaniline
CID 43281781
4-(bromomethyl)-N-butyl-N-ethyl-2-fluoroaniline
CID 107079325
2-fluoro-5-[(propan-2-ylamino)methyl]-N,N-dipropylaniline
CID 84753345

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-2-fluoro-5-[(prop-2-enylamino)methyl]aniline?
The IUPAC name of N-butyl-N-ethyl-2-fluoro-5-[(prop-2-enylamino)methyl]aniline (CID 84753418) is N-butyl-N-ethyl-2-fluoro-5-[(prop-2-enylamino)methyl]aniline.
What is the SMILES notation for N-butyl-N-ethyl-2-fluoro-5-[(prop-2-enylamino)methyl]aniline?
The canonical SMILES for N-butyl-N-ethyl-2-fluoro-5-[(prop-2-enylamino)methyl]aniline is C=CCNCc1ccc(F)c(N(CC)CCCC)c1.
What is the InChIKey of N-butyl-N-ethyl-2-fluoro-5-[(prop-2-enylamino)methyl]aniline?
The InChIKey is SEHVZHUREKWALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2/c1-4-7-11-19(6-3)16-12-14(8-9-15(16)17)13-18-10-5-2/h5,8-9,12,18H,2,4,6-7,10-11,13H2,1,3H3.
What are the key properties of N-butyl-N-ethyl-2-fluoro-5-[(prop-2-enylamino)methyl]aniline?
N-butyl-N-ethyl-2-fluoro-5-[(prop-2-enylamino)methyl]aniline has a molecular weight of 264.39 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-2-fluoro-5-[(prop-2-enylamino)methyl]aniline is sourced from PubChem (CID 84753418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).