1-[(4-amino-2-chlorophenyl)methyl]pyrrolidine-3,4-diol

C11H15ClN2O2 — CID 106667970

IUPAC1-[(4-amino-2-chlorophenyl)methyl]pyrrolidine-3,4-diol
SMILESNc1ccc(CN2CC(O)C(O)C2)c(Cl)c1
InChIInChI=1S/C11H15ClN2O2/c12-9-3-8(13)2-1-7(9)4-14-5-10(15)11(16)6-14/h1-3,10-11,15-16H,4-6,13H2
InChIKeyBNZYDGOJOZNLPL-UHFFFAOYSA-N
MW242.71 g/mol
LogP0.46
Rot. Bonds2

About 1-[(4-amino-2-chlorophenyl)methyl]pyrrolidine-3,4-diol

1-[(4-amino-2-chlorophenyl)methyl]pyrrolidine-3,4-diol (PubChem CID 106667970) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is 1-[(4-amino-2-chlorophenyl)methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[(4-amino-2-chlorophenyl)methyl]pyrrolidine-3,4-diol
PubChem CID106667970
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name1-[(4-amino-2-chlorophenyl)methyl]pyrrolidine-3,4-diol
SMILESNc1ccc(CN2CC(O)C(O)C2)c(Cl)c1
InChIInChI=1S/C11H15ClN2O2/c12-9-3-8(13)2-1-7(9)4-14-5-10(15)11(16)6-14/h1-3,10-11,15-16H,4-6,13H2
InChIKeyBNZYDGOJOZNLPL-UHFFFAOYSA-N
XLogP0.46
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-amino-2-chlorophenyl)methyl]azetidin-3-ol
CID 68627657
4-(azepan-1-ylmethyl)-3-chloroaniline
CID 28721850
3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile
CID 106669441
3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 28721933
1-[(2,4-dichlorophenyl)methyl]azetidin-3-amine
CID 65245032
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chloroaniline
CID 55117451
4-chloro-3-[(2,6-dimethylmorpholin-4-yl)methyl]aniline
CID 43169075
(2S)-4-[(4-amino-2-chlorophenyl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate
CID 68841576
3-chloro-4-(2-pyrrolidin-1-ylethyl)aniline
CID 68818430
2-(4-amino-2-chlorophenyl)ethanethioamide
CID 11401405
3-(bromomethyl)-1-[(2,4-dichlorophenyl)methyl]azetidine
CID 130531229
1-[(4-amino-2-bromophenyl)methyl]pyrrolidin-3-ol
CID 62941685

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-2-chlorophenyl)methyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[(4-amino-2-chlorophenyl)methyl]pyrrolidine-3,4-diol (CID 106667970) is 1-[(4-amino-2-chlorophenyl)methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[(4-amino-2-chlorophenyl)methyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[(4-amino-2-chlorophenyl)methyl]pyrrolidine-3,4-diol is Nc1ccc(CN2CC(O)C(O)C2)c(Cl)c1.
What is the InChIKey of 1-[(4-amino-2-chlorophenyl)methyl]pyrrolidine-3,4-diol?
The InChIKey is BNZYDGOJOZNLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c12-9-3-8(13)2-1-7(9)4-14-5-10(15)11(16)6-14/h1-3,10-11,15-16H,4-6,13H2.
What are the key properties of 1-[(4-amino-2-chlorophenyl)methyl]pyrrolidine-3,4-diol?
1-[(4-amino-2-chlorophenyl)methyl]pyrrolidine-3,4-diol has a molecular weight of 242.71 g/mol, XLogP of 0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-2-chlorophenyl)methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 106667970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).