N-[[5-(aminomethyl)-1-methylpyrrol-3-yl]methyl]-2-fluoroaniline

C13H16FN3 — CID 105492835

IUPACN-[[5-(aminomethyl)-1-methylpyrrol-3-yl]methyl]-2-fluoroaniline
SMILESCn1cc(CNc2ccccc2F)cc1CN
InChIInChI=1S/C13H16FN3/c1-17-9-10(6-11(17)7-15)8-16-13-5-3-2-4-12(13)14/h2-6,9,16H,7-8,15H2,1H3
InChIKeyWBEJTPVQHDPUIE-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.23
Rot. Bonds4

About N-[[5-(aminomethyl)-1-methylpyrrol-3-yl]methyl]-2-fluoroaniline

N-[[5-(aminomethyl)-1-methylpyrrol-3-yl]methyl]-2-fluoroaniline (PubChem CID 105492835) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is N-[[5-(aminomethyl)-1-methylpyrrol-3-yl]methyl]-2-fluoroaniline.

Molecular Properties

Compound NameN-[[5-(aminomethyl)-1-methylpyrrol-3-yl]methyl]-2-fluoroaniline
PubChem CID105492835
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC NameN-[[5-(aminomethyl)-1-methylpyrrol-3-yl]methyl]-2-fluoroaniline
SMILESCn1cc(CNc2ccccc2F)cc1CN
InChIInChI=1S/C13H16FN3/c1-17-9-10(6-11(17)7-15)8-16-13-5-3-2-4-12(13)14/h2-6,9,16H,7-8,15H2,1H3
InChIKeyWBEJTPVQHDPUIE-UHFFFAOYSA-N
XLogP2.23
TPSA42.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 143693932
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CID 19619185
1-N-(2-fluorophenyl)-2-methylpropane-1,2-diamine
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2-fluoro-N-[(4-iodophenyl)methyl]aniline
CID 65477560
2-[4-[(2-fluoroanilino)methyl]pyrazol-1-yl]ethanol
CID 64829351
N-[(1-ethylpyrrol-2-yl)methyl]-2-fluoroaniline
CID 66411289
2-fluoro-4-[(2-fluoroanilino)methyl]benzoic acid
CID 106699613
4-[(2-fluoroanilino)methyl]-N-hydroxybenzamide
CID 170564867
4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202495
2-fluoro-N-[(3-propoxyphenyl)methyl]aniline
CID 39360348
4-[(2-fluoroanilino)methyl]-N-methylbenzamide
CID 54888541
N-benzyl-2,3-difluoroaniline
CID 21321341

Frequently Asked Questions

What is the IUPAC name of N-[[5-(aminomethyl)-1-methylpyrrol-3-yl]methyl]-2-fluoroaniline?
The IUPAC name of N-[[5-(aminomethyl)-1-methylpyrrol-3-yl]methyl]-2-fluoroaniline (CID 105492835) is N-[[5-(aminomethyl)-1-methylpyrrol-3-yl]methyl]-2-fluoroaniline.
What is the SMILES notation for N-[[5-(aminomethyl)-1-methylpyrrol-3-yl]methyl]-2-fluoroaniline?
The canonical SMILES for N-[[5-(aminomethyl)-1-methylpyrrol-3-yl]methyl]-2-fluoroaniline is Cn1cc(CNc2ccccc2F)cc1CN.
What is the InChIKey of N-[[5-(aminomethyl)-1-methylpyrrol-3-yl]methyl]-2-fluoroaniline?
The InChIKey is WBEJTPVQHDPUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-17-9-10(6-11(17)7-15)8-16-13-5-3-2-4-12(13)14/h2-6,9,16H,7-8,15H2,1H3.
What are the key properties of N-[[5-(aminomethyl)-1-methylpyrrol-3-yl]methyl]-2-fluoroaniline?
N-[[5-(aminomethyl)-1-methylpyrrol-3-yl]methyl]-2-fluoroaniline has a molecular weight of 233.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(aminomethyl)-1-methylpyrrol-3-yl]methyl]-2-fluoroaniline is sourced from PubChem (CID 105492835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).