[5-[3-chloro-2-(cyclopropylmethoxy)phenyl]-1-methylpyrrolidin-3-yl]methanamine

C16H23ClN2O — CID 117475479

IUPAC[5-[3-chloro-2-(cyclopropylmethoxy)phenyl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1cccc(Cl)c1OCC1CC1
InChIInChI=1S/C16H23ClN2O/c1-19-9-12(8-18)7-15(19)13-3-2-4-14(17)16(13)20-10-11-5-6-11/h2-4,11-12,15H,5-10,18H2,1H3
InChIKeyKTUUHNYKIOBVSY-UHFFFAOYSA-N
MW294.83 g/mol
LogP3.08
Rot. Bonds5

About [5-[3-chloro-2-(cyclopropylmethoxy)phenyl]-1-methylpyrrolidin-3-yl]methanamine

[5-[3-chloro-2-(cyclopropylmethoxy)phenyl]-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117475479) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is [5-[3-chloro-2-(cyclopropylmethoxy)phenyl]-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-[3-chloro-2-(cyclopropylmethoxy)phenyl]-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117475479
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name[5-[3-chloro-2-(cyclopropylmethoxy)phenyl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1cccc(Cl)c1OCC1CC1
InChIInChI=1S/C16H23ClN2O/c1-19-9-12(8-18)7-15(19)13-3-2-4-14(17)16(13)20-10-11-5-6-11/h2-4,11-12,15H,5-10,18H2,1H3
InChIKeyKTUUHNYKIOBVSY-UHFFFAOYSA-N
XLogP3.08
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[3-chloro-2-(cyclopropylmethoxy)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-[3-chloro-2-(cyclopropylmethoxy)phenyl]-1-methylpyrrolidin-3-yl]methanamine (CID 117475479) is [5-[3-chloro-2-(cyclopropylmethoxy)phenyl]-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-[3-chloro-2-(cyclopropylmethoxy)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-[3-chloro-2-(cyclopropylmethoxy)phenyl]-1-methylpyrrolidin-3-yl]methanamine is CN1CC(CN)CC1c1cccc(Cl)c1OCC1CC1.
What is the InChIKey of [5-[3-chloro-2-(cyclopropylmethoxy)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is KTUUHNYKIOBVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-19-9-12(8-18)7-15(19)13-3-2-4-14(17)16(13)20-10-11-5-6-11/h2-4,11-12,15H,5-10,18H2,1H3.
What are the key properties of [5-[3-chloro-2-(cyclopropylmethoxy)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
[5-[3-chloro-2-(cyclopropylmethoxy)phenyl]-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 294.83 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-chloro-2-(cyclopropylmethoxy)phenyl]-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117475479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).