1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol

C12H18N2O2 — CID 62942602

IUPAC1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol
SMILESCOc1ccc(CN2CCC(O)C2)cc1N
InChIInChI=1S/C12H18N2O2/c1-16-12-3-2-9(6-11(12)13)7-14-5-4-10(15)8-14/h2-3,6,10,15H,4-5,7-8,13H2,1H3
InChIKeySADIGAIPVBJSJW-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.84
Rot. Bonds3

About 1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol

1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol (PubChem CID 62942602) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol
PubChem CID62942602
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol
SMILESCOc1ccc(CN2CCC(O)C2)cc1N
InChIInChI=1S/C12H18N2O2/c1-16-12-3-2-9(6-11(12)13)7-14-5-4-10(15)8-14/h2-3,6,10,15H,4-5,7-8,13H2,1H3
InChIKeySADIGAIPVBJSJW-UHFFFAOYSA-N
XLogP0.84
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.84
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

2-methoxy-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]aniline
CID 81199147
5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methoxyaniline
CID 61440178
5-[(3-ethoxypiperidin-1-yl)methyl]-2-methoxyaniline
CID 54985085
5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline
CID 39448734
2-[(3-amino-4-methoxyphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81099811
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 24904753
2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
CID 62987382
3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76981314
1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62917327
[1-[(3-amino-4-methoxyphenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102777626
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
(3R,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155492053

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol (CID 62942602) is 1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol is COc1ccc(CN2CCC(O)C2)cc1N.
What is the InChIKey of 1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol?
The InChIKey is SADIGAIPVBJSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-16-12-3-2-9(6-11(12)13)7-14-5-4-10(15)8-14/h2-3,6,10,15H,4-5,7-8,13H2,1H3.
What are the key properties of 1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol?
1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol has a molecular weight of 222.29 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 62942602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).