2-fluoro-1-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,4-diamine

C13H20FN3 — CID 54952869

IUPAC2-fluoro-1-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,4-diamine
SMILESCC(CN1CCCC1)Nc1ccc(N)cc1F
InChIInChI=1S/C13H20FN3/c1-10(9-17-6-2-3-7-17)16-13-5-4-11(15)8-12(13)14/h4-5,8,10,16H,2-3,6-7,9,15H2,1H3
InChIKeyGKQCRERHQYMYJP-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.30
Rot. Bonds4

About 2-fluoro-1-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,4-diamine

2-fluoro-1-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,4-diamine (PubChem CID 54952869) has the molecular formula C13H20FN3 and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-fluoro-1-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-fluoro-1-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,4-diamine
PubChem CID54952869
Molecular FormulaC13H20FN3
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name2-fluoro-1-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,4-diamine
SMILESCC(CN1CCCC1)Nc1ccc(N)cc1F
InChIInChI=1S/C13H20FN3/c1-10(9-17-6-2-3-7-17)16-13-5-4-11(15)8-12(13)14/h4-5,8,10,16H,2-3,6-7,9,15H2,1H3
InChIKeyGKQCRERHQYMYJP-UHFFFAOYSA-N
XLogP2.30
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,3-diamine
CID 62590164
3-fluoro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid
CID 62711373
2-fluoro-N-(1-piperidin-1-ylpropan-2-yl)-4-(trifluoromethyl)aniline
CID 107303520
1-N-(1-pyrrolidin-1-ylpropan-2-yl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 61475029
4-N-(1-piperidin-1-ylpropan-2-yl)quinoline-4,7-diamine
CID 103000719
5-chloro-2-(1-piperidin-1-ylpropan-2-ylamino)benzenecarbothioamide
CID 62494206
4-N-(1-pyrrolidin-1-ylpropan-2-yl)quinazoline-4,6-diamine
CID 64588497
3-chloro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid
CID 63087140
4-amino-3-(1-pyrrolidin-1-ylpropan-2-ylamino)benzonitrile
CID 104711678
2-(4-amino-2-fluoroanilino)-N-propan-2-ylpropanamide
CID 113406564
3-N-butan-2-yl-4-fluorobenzene-1,3-diamine
CID 79677016
3-bromo-8-N-(1-pyrrolidin-1-ylpropan-2-yl)quinoline-5,8-diamine
CID 106949172

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,4-diamine?
The IUPAC name of 2-fluoro-1-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,4-diamine (CID 54952869) is 2-fluoro-1-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,4-diamine.
What is the SMILES notation for 2-fluoro-1-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,4-diamine?
The canonical SMILES for 2-fluoro-1-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,4-diamine is CC(CN1CCCC1)Nc1ccc(N)cc1F.
What is the InChIKey of 2-fluoro-1-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,4-diamine?
The InChIKey is GKQCRERHQYMYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3/c1-10(9-17-6-2-3-7-17)16-13-5-4-11(15)8-12(13)14/h4-5,8,10,16H,2-3,6-7,9,15H2,1H3.
What are the key properties of 2-fluoro-1-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,4-diamine?
2-fluoro-1-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,4-diamine has a molecular weight of 237.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 54952869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).