3-[[(3R,4S)-3-(2,6-difluoro-4-methylphenyl)-4-methyl-3,4-dihydro-2H-pyrrol-5-yl]amino]propan-1-ol

C15H20F2N2O — CID 126653414

IUPAC3-[[(3R,4S)-3-(2,6-difluoro-4-methylphenyl)-4-methyl-3,4-dihydro-2H-pyrrol-5-yl]amino]propan-1-ol
SMILESCc1cc(F)c([C@@H]2CN=C(NCCCO)[C@H]2C)c(F)c1
InChIInChI=1S/C15H20F2N2O/c1-9-6-12(16)14(13(17)7-9)11-8-19-15(10(11)2)18-4-3-5-20/h6-7,10-11,20H,3-5,8H2,1-2H3,(H,18,19)/t10-,11+/m0/s1
InChIKeyWCGZNNUGTASONB-WDEREUQCSA-N
MW282.33 g/mol
LogP2.38
Rot. Bonds4

About 3-[[(3R,4S)-3-(2,6-difluoro-4-methylphenyl)-4-methyl-3,4-dihydro-2H-pyrrol-5-yl]amino]propan-1-ol

3-[[(3R,4S)-3-(2,6-difluoro-4-methylphenyl)-4-methyl-3,4-dihydro-2H-pyrrol-5-yl]amino]propan-1-ol (PubChem CID 126653414) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is 3-[[(3R,4S)-3-(2,6-difluoro-4-methylphenyl)-4-methyl-3,4-dihydro-2H-pyrrol-5-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[(3R,4S)-3-(2,6-difluoro-4-methylphenyl)-4-methyl-3,4-dihydro-2H-pyrrol-5-yl]amino]propan-1-ol
PubChem CID126653414
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name3-[[(3R,4S)-3-(2,6-difluoro-4-methylphenyl)-4-methyl-3,4-dihydro-2H-pyrrol-5-yl]amino]propan-1-ol
SMILESCc1cc(F)c([C@@H]2CN=C(NCCCO)[C@H]2C)c(F)c1
InChIInChI=1S/C15H20F2N2O/c1-9-6-12(16)14(13(17)7-9)11-8-19-15(10(11)2)18-4-3-5-20/h6-7,10-11,20H,3-5,8H2,1-2H3,(H,18,19)/t10-,11+/m0/s1
InChIKeyWCGZNNUGTASONB-WDEREUQCSA-N
XLogP2.38
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4S)-3-(2,6-difluoro-4-methylphenyl)-4-methyl-3,4-dihydro-2H-pyrrol-5-yl]amino]propan-1-ol?
The IUPAC name of 3-[[(3R,4S)-3-(2,6-difluoro-4-methylphenyl)-4-methyl-3,4-dihydro-2H-pyrrol-5-yl]amino]propan-1-ol (CID 126653414) is 3-[[(3R,4S)-3-(2,6-difluoro-4-methylphenyl)-4-methyl-3,4-dihydro-2H-pyrrol-5-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[(3R,4S)-3-(2,6-difluoro-4-methylphenyl)-4-methyl-3,4-dihydro-2H-pyrrol-5-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[(3R,4S)-3-(2,6-difluoro-4-methylphenyl)-4-methyl-3,4-dihydro-2H-pyrrol-5-yl]amino]propan-1-ol is Cc1cc(F)c([C@@H]2CN=C(NCCCO)[C@H]2C)c(F)c1.
What is the InChIKey of 3-[[(3R,4S)-3-(2,6-difluoro-4-methylphenyl)-4-methyl-3,4-dihydro-2H-pyrrol-5-yl]amino]propan-1-ol?
The InChIKey is WCGZNNUGTASONB-WDEREUQCSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-9-6-12(16)14(13(17)7-9)11-8-19-15(10(11)2)18-4-3-5-20/h6-7,10-11,20H,3-5,8H2,1-2H3,(H,18,19)/t10-,11+/m0/s1.
What are the key properties of 3-[[(3R,4S)-3-(2,6-difluoro-4-methylphenyl)-4-methyl-3,4-dihydro-2H-pyrrol-5-yl]amino]propan-1-ol?
3-[[(3R,4S)-3-(2,6-difluoro-4-methylphenyl)-4-methyl-3,4-dihydro-2H-pyrrol-5-yl]amino]propan-1-ol has a molecular weight of 282.33 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4S)-3-(2,6-difluoro-4-methylphenyl)-4-methyl-3,4-dihydro-2H-pyrrol-5-yl]amino]propan-1-ol is sourced from PubChem (CID 126653414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).