3-[[3-(1-amino-2-pyrrolidin-1-ylethyl)phenoxy]methyl]aniline

C19H25N3O — CID 123369109

IUPAC3-[[3-(1-amino-2-pyrrolidin-1-ylethyl)phenoxy]methyl]aniline
SMILESNc1cccc(COc2cccc(C(N)CN3CCCC3)c2)c1
InChIInChI=1S/C19H25N3O/c20-17-7-3-5-15(11-17)14-23-18-8-4-6-16(12-18)19(21)13-22-9-1-2-10-22/h3-8,11-12,19H,1-2,9-10,13-14,20-21H2
InChIKeyDYDCAMGJRXWSSY-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.94
Rot. Bonds6

About 3-[[3-(1-amino-2-pyrrolidin-1-ylethyl)phenoxy]methyl]aniline

3-[[3-(1-amino-2-pyrrolidin-1-ylethyl)phenoxy]methyl]aniline (PubChem CID 123369109) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-[[3-(1-amino-2-pyrrolidin-1-ylethyl)phenoxy]methyl]aniline.

Molecular Properties

Compound Name3-[[3-(1-amino-2-pyrrolidin-1-ylethyl)phenoxy]methyl]aniline
PubChem CID123369109
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name3-[[3-(1-amino-2-pyrrolidin-1-ylethyl)phenoxy]methyl]aniline
SMILESNc1cccc(COc2cccc(C(N)CN3CCCC3)c2)c1
InChIInChI=1S/C19H25N3O/c20-17-7-3-5-15(11-17)14-23-18-8-4-6-16(12-18)19(21)13-22-9-1-2-10-22/h3-8,11-12,19H,1-2,9-10,13-14,20-21H2
InChIKeyDYDCAMGJRXWSSY-UHFFFAOYSA-N
XLogP2.94
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-amino-2-piperidin-1-ylethyl)phenol
CID 117242599
1-(3-aminophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 43364468
(1R)-2-cyclopropyl-1-(3-phenylmethoxyphenyl)ethanamine
CID 171211270
(2R)-2-amino-2-(3-phenylmethoxyphenyl)ethanol
CID 66515455
3-(2-pyrrolidin-1-ylethoxymethyl)aniline
CID 57136741
(1R)-1-(3-phenylmethoxyphenyl)propane-1,3-diamine
CID 171211251
1-(3-phenylmethoxyphenyl)but-3-yn-1-amine
CID 105077619
1-(3-methoxyphenyl)-2-(4-methylazepan-1-yl)ethanamine
CID 55249009
2-(azocan-1-yl)-1-naphthalen-2-ylethanamine
CID 43097660
3-(azepan-1-ylmethyl)aniline
CID 6484183
(1S)-1-(3-phenylmethoxyphenyl)butan-1-amine
CID 139719271
(1R)-2-(azetidin-1-yl)-1-phenylethanamine
CID 58948538

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-amino-2-pyrrolidin-1-ylethyl)phenoxy]methyl]aniline?
The IUPAC name of 3-[[3-(1-amino-2-pyrrolidin-1-ylethyl)phenoxy]methyl]aniline (CID 123369109) is 3-[[3-(1-amino-2-pyrrolidin-1-ylethyl)phenoxy]methyl]aniline.
What is the SMILES notation for 3-[[3-(1-amino-2-pyrrolidin-1-ylethyl)phenoxy]methyl]aniline?
The canonical SMILES for 3-[[3-(1-amino-2-pyrrolidin-1-ylethyl)phenoxy]methyl]aniline is Nc1cccc(COc2cccc(C(N)CN3CCCC3)c2)c1.
What is the InChIKey of 3-[[3-(1-amino-2-pyrrolidin-1-ylethyl)phenoxy]methyl]aniline?
The InChIKey is DYDCAMGJRXWSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c20-17-7-3-5-15(11-17)14-23-18-8-4-6-16(12-18)19(21)13-22-9-1-2-10-22/h3-8,11-12,19H,1-2,9-10,13-14,20-21H2.
What are the key properties of 3-[[3-(1-amino-2-pyrrolidin-1-ylethyl)phenoxy]methyl]aniline?
3-[[3-(1-amino-2-pyrrolidin-1-ylethyl)phenoxy]methyl]aniline has a molecular weight of 311.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-amino-2-pyrrolidin-1-ylethyl)phenoxy]methyl]aniline is sourced from PubChem (CID 123369109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).