2-[[ethyl(2-methylpropyl)amino]methyl]-3-fluoroaniline

C13H21FN2 — CID 63330668

IUPAC2-[[ethyl(2-methylpropyl)amino]methyl]-3-fluoroaniline
SMILESCCN(Cc1c(N)cccc1F)CC(C)C
InChIInChI=1S/C13H21FN2/c1-4-16(8-10(2)3)9-11-12(14)6-5-7-13(11)15/h5-7,10H,4,8-9,15H2,1-3H3
InChIKeyNPGPBHKLSSLZIC-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.89
Rot. Bonds5

About 2-[[ethyl(2-methylpropyl)amino]methyl]-3-fluoroaniline

2-[[ethyl(2-methylpropyl)amino]methyl]-3-fluoroaniline (PubChem CID 63330668) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is 2-[[ethyl(2-methylpropyl)amino]methyl]-3-fluoroaniline.

Molecular Properties

Compound Name2-[[ethyl(2-methylpropyl)amino]methyl]-3-fluoroaniline
PubChem CID63330668
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC Name2-[[ethyl(2-methylpropyl)amino]methyl]-3-fluoroaniline
SMILESCCN(Cc1c(N)cccc1F)CC(C)C
InChIInChI=1S/C13H21FN2/c1-4-16(8-10(2)3)9-11-12(14)6-5-7-13(11)15/h5-7,10H,4,8-9,15H2,1-3H3
InChIKeyNPGPBHKLSSLZIC-UHFFFAOYSA-N
XLogP2.89
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2-amino-6-fluorophenyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 63331189
2-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluoroaniline
CID 63331319
3-fluoro-2-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline
CID 63330927
2-[(N-ethyl-3-methylanilino)methyl]-3-fluoroaniline
CID 63330884
3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline
CID 107751676
N'-[(2,6-difluorophenyl)methyl]-N,N,N'-triethylethane-1,2-diamine
CID 2059067
3-[(2-amino-6-fluorophenyl)methyl-methylamino]butanenitrile
CID 63330722
3-[(2-amino-6-fluorophenyl)methyl-ethylamino]phenol
CID 107733913
azane;2-ethyl-3-fluoroaniline
CID 68647628
3-[[ethyl(2-methylpropyl)amino]methyl]aniline
CID 43273295
3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
CID 54979600
3-fluoro-2-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]aniline
CID 63331103

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(2-methylpropyl)amino]methyl]-3-fluoroaniline?
The IUPAC name of 2-[[ethyl(2-methylpropyl)amino]methyl]-3-fluoroaniline (CID 63330668) is 2-[[ethyl(2-methylpropyl)amino]methyl]-3-fluoroaniline.
What is the SMILES notation for 2-[[ethyl(2-methylpropyl)amino]methyl]-3-fluoroaniline?
The canonical SMILES for 2-[[ethyl(2-methylpropyl)amino]methyl]-3-fluoroaniline is CCN(Cc1c(N)cccc1F)CC(C)C.
What is the InChIKey of 2-[[ethyl(2-methylpropyl)amino]methyl]-3-fluoroaniline?
The InChIKey is NPGPBHKLSSLZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2/c1-4-16(8-10(2)3)9-11-12(14)6-5-7-13(11)15/h5-7,10H,4,8-9,15H2,1-3H3.
What are the key properties of 2-[[ethyl(2-methylpropyl)amino]methyl]-3-fluoroaniline?
2-[[ethyl(2-methylpropyl)amino]methyl]-3-fluoroaniline has a molecular weight of 224.32 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(2-methylpropyl)amino]methyl]-3-fluoroaniline is sourced from PubChem (CID 63330668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).