N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-4-methylaniline

C14H17FN2 — CID 66400274

IUPACN-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-4-methylaniline
SMILESCCn1ccc(CNc2ccc(C)c(F)c2)c1
InChIInChI=1S/C14H17FN2/c1-3-17-7-6-12(10-17)9-16-13-5-4-11(2)14(15)8-13/h4-8,10,16H,3,9H2,1-2H3
InChIKeyCTTXLZLMBRPANU-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.57
Rot. Bonds4

About N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-4-methylaniline

N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-4-methylaniline (PubChem CID 66400274) has the molecular formula C14H17FN2 and a molecular weight of 232.30 g/mol. Its IUPAC name is N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-4-methylaniline.

Molecular Properties

Compound NameN-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-4-methylaniline
PubChem CID66400274
Molecular FormulaC14H17FN2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC NameN-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-4-methylaniline
SMILESCCn1ccc(CNc2ccc(C)c(F)c2)c1
InChIInChI=1S/C14H17FN2/c1-3-17-7-6-12(10-17)9-16-13-5-4-11(2)14(15)8-13/h4-8,10,16H,3,9H2,1-2H3
InChIKeyCTTXLZLMBRPANU-UHFFFAOYSA-N
XLogP3.57
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-[(1-ethylpyrrol-3-yl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115376667
4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline
CID 66415167
5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
CID 66416360
N-[(1-ethylpyrrol-3-yl)methyl]-4-fluoro-3-nitroaniline
CID 66414155
N-[4-[(1-ethylpyrrol-3-yl)methylamino]-2-methylphenyl]methanesulfonamide
CID 66415349
N-[(3,4-dimethylphenyl)methyl]-3-fluoro-4-methylaniline
CID 43764440
N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoro-5-methylaniline
CID 66397973
N-[(1-ethylpyrrol-3-yl)methyl]-3-methylsulfanylaniline
CID 66399223
5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoroaniline
CID 66397354
N-[(1-ethylpyrrol-3-yl)methyl]-4-propoxyaniline
CID 66413824
N-[(1-ethylpyrrol-3-yl)methyl]-3,5-dimethoxyaniline
CID 66398806
3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline
CID 66413799

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-4-methylaniline?
The IUPAC name of N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-4-methylaniline (CID 66400274) is N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-4-methylaniline.
What is the SMILES notation for N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-4-methylaniline?
The canonical SMILES for N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-4-methylaniline is CCn1ccc(CNc2ccc(C)c(F)c2)c1.
What is the InChIKey of N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-4-methylaniline?
The InChIKey is CTTXLZLMBRPANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2/c1-3-17-7-6-12(10-17)9-16-13-5-4-11(2)14(15)8-13/h4-8,10,16H,3,9H2,1-2H3.
What are the key properties of N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-4-methylaniline?
N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-4-methylaniline has a molecular weight of 232.30 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-4-methylaniline is sourced from PubChem (CID 66400274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).