4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol

C22H29N3O — CID 13417336

IUPAC4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol
SMILESOc1c(CN2CCCC2)cc(Nc2ccccc2)cc1CN1CCCC1
InChIInChI=1S/C22H29N3O/c26-22-18(16-24-10-4-5-11-24)14-21(23-20-8-2-1-3-9-20)15-19(22)17-25-12-6-7-13-25/h1-3,8-9,14-15,23,26H,4-7,10-13,16-17H2
InChIKeyIFJAAXDBQYTJTR-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.33
Rot. Bonds6

About 4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol

4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol (PubChem CID 13417336) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol.

Molecular Properties

Compound Name4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol
PubChem CID13417336
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol
SMILESOc1c(CN2CCCC2)cc(Nc2ccccc2)cc1CN1CCCC1
InChIInChI=1S/C22H29N3O/c26-22-18(16-24-10-4-5-11-24)14-21(23-20-8-2-1-3-9-20)15-19(22)17-25-12-6-7-13-25/h1-3,8-9,14-15,23,26H,4-7,10-13,16-17H2
InChIKeyIFJAAXDBQYTJTR-UHFFFAOYSA-N
XLogP4.33
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methylquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 13362496
N-phenyl-2-(piperidin-1-ylmethyl)aniline
CID 162401807
4-phenylmethoxy-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 13417334
2,6-bis(pyrrolidin-1-ylmethyl)-4-(thieno[3,2-c]quinolin-4-ylamino)phenol;trihydrochloride
CID 11570460
N-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)phenyl]naphthalene-1-sulfonamide;dihydrochloride
CID 10166689
1-phenyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]hydrazine
CID 169384769
2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 59166357
N-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 45259639
2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol
CID 170744267
4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane
CID 162520037
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]hydroxylamine
CID 117314853
4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 14293697

Frequently Asked Questions

What is the IUPAC name of 4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol?
The IUPAC name of 4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol (CID 13417336) is 4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol.
What is the SMILES notation for 4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol?
The canonical SMILES for 4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol is Oc1c(CN2CCCC2)cc(Nc2ccccc2)cc1CN1CCCC1.
What is the InChIKey of 4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol?
The InChIKey is IFJAAXDBQYTJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c26-22-18(16-24-10-4-5-11-24)14-21(23-20-8-2-1-3-9-20)15-19(22)17-25-12-6-7-13-25/h1-3,8-9,14-15,23,26H,4-7,10-13,16-17H2.
What are the key properties of 4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol?
4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol has a molecular weight of 351.49 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol is sourced from PubChem (CID 13417336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).