N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine

C15H18ClFN2 — CID 102617084

IUPACN-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cccn1Cc1cc(F)ccc1Cl
InChIInChI=1S/C15H18ClFN2/c1-2-7-18-10-14-4-3-8-19(14)11-12-9-13(17)5-6-15(12)16/h3-6,8-9,18H,2,7,10-11H2,1H3
InChIKeyCRTXVALIEHYRLU-UHFFFAOYSA-N
MW280.77 g/mol
LogP3.83
Rot. Bonds6

About N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine

N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine (PubChem CID 102617084) has the molecular formula C15H18ClFN2 and a molecular weight of 280.77 g/mol. Its IUPAC name is N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
PubChem CID102617084
Molecular FormulaC15H18ClFN2
Molecular Weight280.77 g/mol
Exact Mass280.11
IUPAC NameN-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cccn1Cc1cc(F)ccc1Cl
InChIInChI=1S/C15H18ClFN2/c1-2-7-18-10-14-4-3-8-19(14)11-12-9-13(17)5-6-15(12)16/h3-6,8-9,18H,2,7,10-11H2,1H3
InChIKeyCRTXVALIEHYRLU-UHFFFAOYSA-N
XLogP3.83
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.77
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-3-yl]methyl]propan-1-amine
CID 102620396
N-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 114346652
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 42761700
N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 79702544
N-[(2,5-difluorophenyl)methyl]-1-(1-propylpyrrol-2-yl)methanamine
CID 66443439
N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-1-amine
CID 102856743
1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
CID 114346651
1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 102616561
N-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 66400792
N-[[1-(methoxymethyl)pyrrol-2-yl]methyl]propan-1-amine
CID 66403728
N-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 114382292
2-bromo-N-[(2-chloro-5-fluorophenyl)methyl]ethanamine
CID 102620250

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine (CID 102617084) is N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine is CCCNCc1cccn1Cc1cc(F)ccc1Cl.
What is the InChIKey of N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
The InChIKey is CRTXVALIEHYRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2/c1-2-7-18-10-14-4-3-8-19(14)11-12-9-13(17)5-6-15(12)16/h3-6,8-9,18H,2,7,10-11H2,1H3.
What are the key properties of N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine has a molecular weight of 280.77 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 102617084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).