2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol

C17H19ClN2O — CID 107678054

IUPAC2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol
SMILESOc1ccc(NCc2ccc(N3CCCC3)cc2)cc1Cl
InChIInChI=1S/C17H19ClN2O/c18-16-11-14(5-8-17(16)21)19-12-13-3-6-15(7-4-13)20-9-1-2-10-20/h3-8,11,19,21H,1-2,9-10,12H2
InChIKeyVYDOOZXOKDZEMY-UHFFFAOYSA-N
MW302.81 g/mol
LogP4.26
Rot. Bonds4

About 2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol

2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol (PubChem CID 107678054) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol.

Molecular Properties

Compound Name2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol
PubChem CID107678054
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol
SMILESOc1ccc(NCc2ccc(N3CCCC3)cc2)cc1Cl
InChIInChI=1S/C17H19ClN2O/c18-16-11-14(5-8-17(16)21)19-12-13-3-6-15(7-4-13)20-9-1-2-10-20/h3-8,11,19,21H,1-2,9-10,12H2
InChIKeyVYDOOZXOKDZEMY-UHFFFAOYSA-N
XLogP4.26
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-[(4-pyrrolidin-1-ylanilino)methyl]benzene-1,2-diol
CID 43732176
2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]benzonitrile
CID 55770128
4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid
CID 107678285
N-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline
CID 60790170
4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol
CID 107678593
N-benzyl-4-pyrrolidin-1-ylaniline
CID 918774
2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol
CID 107677992
4-[(4-piperidin-1-ylanilino)methyl]aniline
CID 83949136
3-fluoro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43762165
N-[(4-chlorophenyl)methyl]-3-pyrrolidin-1-ylaniline
CID 60943058
2-chloro-4-[(4-chloro-3-fluorophenyl)methylamino]phenol
CID 107678415
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol
CID 107678809

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol?
The IUPAC name of 2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol (CID 107678054) is 2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol.
What is the SMILES notation for 2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol?
The canonical SMILES for 2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol is Oc1ccc(NCc2ccc(N3CCCC3)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol?
The InChIKey is VYDOOZXOKDZEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c18-16-11-14(5-8-17(16)21)19-12-13-3-6-15(7-4-13)20-9-1-2-10-20/h3-8,11,19,21H,1-2,9-10,12H2.
What are the key properties of 2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol?
2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol has a molecular weight of 302.81 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol is sourced from PubChem (CID 107678054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).