4-[(4-pyrrolidin-1-ylanilino)methyl]benzene-1,2-diol

C17H20N2O2 — CID 43732176

IUPAC4-[(4-pyrrolidin-1-ylanilino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNc2ccc(N3CCCC3)cc2)cc1O
InChIInChI=1S/C17H20N2O2/c20-16-8-3-13(11-17(16)21)12-18-14-4-6-15(7-5-14)19-9-1-2-10-19/h3-8,11,18,20-21H,1-2,9-10,12H2
InChIKeyHXNBOSMBCFPBCD-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.31
Rot. Bonds4

About 4-[(4-pyrrolidin-1-ylanilino)methyl]benzene-1,2-diol

4-[(4-pyrrolidin-1-ylanilino)methyl]benzene-1,2-diol (PubChem CID 43732176) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-[(4-pyrrolidin-1-ylanilino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(4-pyrrolidin-1-ylanilino)methyl]benzene-1,2-diol
PubChem CID43732176
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name4-[(4-pyrrolidin-1-ylanilino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNc2ccc(N3CCCC3)cc2)cc1O
InChIInChI=1S/C17H20N2O2/c20-16-8-3-13(11-17(16)21)12-18-14-4-6-15(7-5-14)19-9-1-2-10-19/h3-8,11,18,20-21H,1-2,9-10,12H2
InChIKeyHXNBOSMBCFPBCD-UHFFFAOYSA-N
XLogP3.31
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol
CID 107678054
N-benzyl-4-pyrrolidin-1-ylaniline
CID 918774
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-pyrrolidin-1-ylaniline
CID 39447919
N-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline
CID 60790170
4-[(4-piperidin-1-ylanilino)methyl]aniline
CID 83949136
N-[(3-methylphenyl)methyl]-4-piperidin-1-ylaniline
CID 39380681
2-bromo-4-[(3-pyrrolidin-1-ylanilino)methyl]phenol
CID 63047265
4-[[(2-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]benzene-1,2-diol
CID 43676426
4-piperidin-1-yl-N-(thiophen-3-ylmethyl)aniline
CID 43715642
4-[(4-piperazin-1-ylanilino)methyl]phenol
CID 162654115
2-bromo-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol
CID 63046580
3-fluoro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43762165

Frequently Asked Questions

What is the IUPAC name of 4-[(4-pyrrolidin-1-ylanilino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(4-pyrrolidin-1-ylanilino)methyl]benzene-1,2-diol (CID 43732176) is 4-[(4-pyrrolidin-1-ylanilino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(4-pyrrolidin-1-ylanilino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(4-pyrrolidin-1-ylanilino)methyl]benzene-1,2-diol is Oc1ccc(CNc2ccc(N3CCCC3)cc2)cc1O.
What is the InChIKey of 4-[(4-pyrrolidin-1-ylanilino)methyl]benzene-1,2-diol?
The InChIKey is HXNBOSMBCFPBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c20-16-8-3-13(11-17(16)21)12-18-14-4-6-15(7-5-14)19-9-1-2-10-19/h3-8,11,18,20-21H,1-2,9-10,12H2.
What are the key properties of 4-[(4-pyrrolidin-1-ylanilino)methyl]benzene-1,2-diol?
4-[(4-pyrrolidin-1-ylanilino)methyl]benzene-1,2-diol has a molecular weight of 284.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-pyrrolidin-1-ylanilino)methyl]benzene-1,2-diol is sourced from PubChem (CID 43732176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).