(3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine

C19H31N3O — CID 99941786

IUPAC(3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine
SMILESN[C@H]1CCN(Cc2ccccc2OCCCN2CCCCC2)C1
InChIInChI=1S/C19H31N3O/c20-18-9-13-22(16-18)15-17-7-2-3-8-19(17)23-14-6-12-21-10-4-1-5-11-21/h2-3,7-8,18H,1,4-6,9-16,20H2/t18-/m0/s1
InChIKeyBVFXLUJFGPLTHQ-SFHVURJKSA-N
MW317.48 g/mol
LogP2.47
Rot. Bonds7

About (3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine

(3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine (PubChem CID 99941786) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is (3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine
PubChem CID99941786
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name(3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine
SMILESN[C@H]1CCN(Cc2ccccc2OCCCN2CCCCC2)C1
InChIInChI=1S/C19H31N3O/c20-18-9-13-22(16-18)15-17-7-2-3-8-19(17)23-14-6-12-21-10-4-1-5-11-21/h2-3,7-8,18H,1,4-6,9-16,20H2/t18-/m0/s1
InChIKeyBVFXLUJFGPLTHQ-SFHVURJKSA-N
XLogP2.47
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-3-amine
CID 99930601
(3S)-1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-amine
CID 99941836
(3S)-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 99927491
(3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 77088681
1-[(2-butoxyphenyl)methyl]piperidin-4-amine
CID 39257236
(1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 137343050
2-[2-[(4-aminoazepan-1-yl)methyl]phenoxy]ethanol;dihydrochloride
CID 154900743
1-[3-(2-ethylphenoxy)propyl]pyrrolidine
CID 2262767
[(2S)-1-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-2-yl]methanamine
CID 99927817
(1S,5R)-7-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155919057
(1R,5S)-3-methyl-6-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133133786
(2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane
CID 99945435

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine (CID 99941786) is (3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine is N[C@H]1CCN(Cc2ccccc2OCCCN2CCCCC2)C1.
What is the InChIKey of (3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine?
The InChIKey is BVFXLUJFGPLTHQ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H31N3O/c20-18-9-13-22(16-18)15-17-7-2-3-8-19(17)23-14-6-12-21-10-4-1-5-11-21/h2-3,7-8,18H,1,4-6,9-16,20H2/t18-/m0/s1.
What are the key properties of (3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine?
(3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine has a molecular weight of 317.48 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 99941786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).