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

C15H23FN2 — CID 84753849

IUPACN-butyl-2-fluoro-N-methyl-5-[(prop-2-enylamino)methyl]aniline
SMILESC=CCNCc1ccc(F)c(N(C)CCCC)c1
InChIInChI=1S/C15H23FN2/c1-4-6-10-18(3)15-11-13(7-8-14(15)16)12-17-9-5-2/h5,7-8,11,17H,2,4,6,9-10,12H2,1,3H3
InChIKeyWLHSMMXTFXPTGF-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.34
Rot. Bonds8

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

N-butyl-2-fluoro-N-methyl-5-[(prop-2-enylamino)methyl]aniline (PubChem CID 84753849) has the molecular formula C15H23FN2 and a molecular weight of 250.36 g/mol. Its IUPAC name is N-butyl-2-fluoro-N-methyl-5-[(prop-2-enylamino)methyl]aniline.

Molecular Properties

Compound NameN-butyl-2-fluoro-N-methyl-5-[(prop-2-enylamino)methyl]aniline
PubChem CID84753849
Molecular FormulaC15H23FN2
Molecular Weight250.36 g/mol
Exact Mass250.18
IUPAC NameN-butyl-2-fluoro-N-methyl-5-[(prop-2-enylamino)methyl]aniline
SMILESC=CCNCc1ccc(F)c(N(C)CCCC)c1
InChIInChI=1S/C15H23FN2/c1-4-6-10-18(3)15-11-13(7-8-14(15)16)12-17-9-5-2/h5,7-8,11,17H,2,4,6,9-10,12H2,1,3H3
InChIKeyWLHSMMXTFXPTGF-UHFFFAOYSA-N
XLogP3.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.34
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-N-ethyl-2-fluoro-5-[(prop-2-enylamino)methyl]aniline
CID 84753418
2-fluoro-N,N-bis(prop-2-enyl)-5-[(prop-2-enylamino)methyl]aniline
CID 84753592
ethyl 3-[5-(butylaminomethyl)-2-fluoro-N-methylanilino]propanoate
CID 84753981
N-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline
CID 63061057
5-ethyl-2-fluoro-N-methyl-N-propylaniline;propane
CID 142359986
5-(ethylaminomethyl)-2-fluoro-N,N-dipropylaniline
CID 84753347
N-butyl-2-chloro-4-(ethylaminomethyl)-N-methylaniline
CID 81149132
N-[[3-(dimethylamino)-4-fluorophenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 84753829
N-butyl-2-ethoxy-N-methyl-4-(propylaminomethyl)aniline
CID 84749591
N'-[5-[[bis(prop-2-enyl)amino]methyl]-2-fluorophenyl]-N,N'-dimethylethane-1,2-diamine
CID 84753207
4-(aminomethyl)-N-butyl-2-fluoro-N-methylaniline
CID 28965098
4-[2-[[4-fluoro-3-[2-hydroxyethyl(methyl)amino]phenyl]methylamino]ethyl]phenol
CID 84746988

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-fluoro-N-methyl-5-[(prop-2-enylamino)methyl]aniline?
The IUPAC name of N-butyl-2-fluoro-N-methyl-5-[(prop-2-enylamino)methyl]aniline (CID 84753849) is N-butyl-2-fluoro-N-methyl-5-[(prop-2-enylamino)methyl]aniline.
What is the SMILES notation for N-butyl-2-fluoro-N-methyl-5-[(prop-2-enylamino)methyl]aniline?
The canonical SMILES for N-butyl-2-fluoro-N-methyl-5-[(prop-2-enylamino)methyl]aniline is C=CCNCc1ccc(F)c(N(C)CCCC)c1.
What is the InChIKey of N-butyl-2-fluoro-N-methyl-5-[(prop-2-enylamino)methyl]aniline?
The InChIKey is WLHSMMXTFXPTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2/c1-4-6-10-18(3)15-11-13(7-8-14(15)16)12-17-9-5-2/h5,7-8,11,17H,2,4,6,9-10,12H2,1,3H3.
What are the key properties of N-butyl-2-fluoro-N-methyl-5-[(prop-2-enylamino)methyl]aniline?
N-butyl-2-fluoro-N-methyl-5-[(prop-2-enylamino)methyl]aniline has a molecular weight of 250.36 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-fluoro-N-methyl-5-[(prop-2-enylamino)methyl]aniline is sourced from PubChem (CID 84753849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).