3-[(4-methoxyanilino)methyl]pyrrolidin-3-ol

C12H18N2O2 — CID 105479226

IUPAC3-[(4-methoxyanilino)methyl]pyrrolidin-3-ol
SMILESCOc1ccc(NCC2(O)CCNC2)cc1
InChIInChI=1S/C12H18N2O2/c1-16-11-4-2-10(3-5-11)14-9-12(15)6-7-13-8-12/h2-5,13-15H,6-9H2,1H3
InChIKeyKNUVDRBGDZTUDB-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.83
Rot. Bonds4

About 3-[(4-methoxyanilino)methyl]pyrrolidin-3-ol

3-[(4-methoxyanilino)methyl]pyrrolidin-3-ol (PubChem CID 105479226) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-[(4-methoxyanilino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name3-[(4-methoxyanilino)methyl]pyrrolidin-3-ol
PubChem CID105479226
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-[(4-methoxyanilino)methyl]pyrrolidin-3-ol
SMILESCOc1ccc(NCC2(O)CCNC2)cc1
InChIInChI=1S/C12H18N2O2/c1-16-11-4-2-10(3-5-11)14-9-12(15)6-7-13-8-12/h2-5,13-15H,6-9H2,1H3
InChIKeyKNUVDRBGDZTUDB-UHFFFAOYSA-N
XLogP0.83
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(4-propan-2-yloxyanilino)methyl]piperidin-4-ol
CID 95470994
3-[(3-methylanilino)methyl]pyrrolidin-3-ol
CID 105459326
3-[(4-fluoroanilino)methyl]piperidin-3-ol
CID 105482018
4-(anilinomethyl)piperidin-4-ol
CID 56773843
3-[(3-fluoroanilino)methyl]pyrrolidin-3-ol
CID 105464057
4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid
CID 106499024
(3S)-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol
CID 95804626
3-(anilinomethyl)azetidin-3-ol
CID 69111462
3-hydroxy-N-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 84727286
3-[(4-methoxyphenyl)methyl]azetidin-3-ol
CID 83685225
3-ethyl-N-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 63140483
1-(3-chloro-4-methoxyphenyl)-3-[[(3R)-3-hydroxypyrrolidin-3-yl]methyl]urea
CID 125169385

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyanilino)methyl]pyrrolidin-3-ol?
The IUPAC name of 3-[(4-methoxyanilino)methyl]pyrrolidin-3-ol (CID 105479226) is 3-[(4-methoxyanilino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 3-[(4-methoxyanilino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 3-[(4-methoxyanilino)methyl]pyrrolidin-3-ol is COc1ccc(NCC2(O)CCNC2)cc1.
What is the InChIKey of 3-[(4-methoxyanilino)methyl]pyrrolidin-3-ol?
The InChIKey is KNUVDRBGDZTUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-16-11-4-2-10(3-5-11)14-9-12(15)6-7-13-8-12/h2-5,13-15H,6-9H2,1H3.
What are the key properties of 3-[(4-methoxyanilino)methyl]pyrrolidin-3-ol?
3-[(4-methoxyanilino)methyl]pyrrolidin-3-ol has a molecular weight of 222.29 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyanilino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 105479226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).