[5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-methylpyrrolidin-3-yl]methanamine

C16H23ClN2O — CID 117475471

IUPAC[5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCc1c(C2CC(CN)CN2C)cc(Cl)c2c1CCCO2
InChIInChI=1S/C16H23ClN2O/c1-10-12-4-3-5-20-16(12)14(17)7-13(10)15-6-11(8-18)9-19(15)2/h7,11,15H,3-6,8-9,18H2,1-2H3
InChIKeyFHOWKCNYFOFAAD-UHFFFAOYSA-N
MW294.83 g/mol
LogP2.92
Rot. Bonds2

About [5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-methylpyrrolidin-3-yl]methanamine

[5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117475471) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is [5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117475471
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name[5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCc1c(C2CC(CN)CN2C)cc(Cl)c2c1CCCO2
InChIInChI=1S/C16H23ClN2O/c1-10-12-4-3-5-20-16(12)14(17)7-13(10)15-6-11(8-18)9-19(15)2/h7,11,15H,3-6,8-9,18H2,1-2H3
InChIKeyFHOWKCNYFOFAAD-UHFFFAOYSA-N
XLogP2.92
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-methylpyrrolidin-3-yl]methanamine (CID 117475471) is [5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-methylpyrrolidin-3-yl]methanamine is Cc1c(C2CC(CN)CN2C)cc(Cl)c2c1CCCO2.
What is the InChIKey of [5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is FHOWKCNYFOFAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-10-12-4-3-5-20-16(12)14(17)7-13(10)15-6-11(8-18)9-19(15)2/h7,11,15H,3-6,8-9,18H2,1-2H3.
What are the key properties of [5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-methylpyrrolidin-3-yl]methanamine?
[5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 294.83 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117475471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).