3-[[3-(N-benzylanilino)propylamino]methyl]phenol

C23H26N2O — CID 44531805

IUPAC3-[[3-(N-benzylanilino)propylamino]methyl]phenol
SMILESOc1cccc(CNCCCN(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C23H26N2O/c26-23-14-7-11-21(17-23)18-24-15-8-16-25(22-12-5-2-6-13-22)19-20-9-3-1-4-10-20/h1-7,9-14,17,24,26H,8,15-16,18-19H2
InChIKeyJIANROMZEUMFHE-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.58
Rot. Bonds9

About 3-[[3-(N-benzylanilino)propylamino]methyl]phenol

3-[[3-(N-benzylanilino)propylamino]methyl]phenol (PubChem CID 44531805) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-[[3-(N-benzylanilino)propylamino]methyl]phenol.

Molecular Properties

Compound Name3-[[3-(N-benzylanilino)propylamino]methyl]phenol
PubChem CID44531805
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name3-[[3-(N-benzylanilino)propylamino]methyl]phenol
SMILESOc1cccc(CNCCCN(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C23H26N2O/c26-23-14-7-11-21(17-23)18-24-15-8-16-25(22-12-5-2-6-13-22)19-20-9-3-1-4-10-20/h1-7,9-14,17,24,26H,8,15-16,18-19H2
InChIKeyJIANROMZEUMFHE-UHFFFAOYSA-N
XLogP4.58
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxydesipramine
CID 121249
4-(Benzylamino)phenol
CID 7637
2-Hydroxyimipramine
CID 108051
Alpha-(meta-toluidino)-ortho-cresol
CID 3236648
Alpha-(para-toluidino)-ortho-cresol
CID 4114014
4-(4-(Methylamino)styryl)phenol
CID 10013901
[11C]4-N-methylamino-4-hydroxystilbene
CID 5702297
4-(Benzylamino)-1-naphthol
CID 17937479
Phenol, p-(dibenzylamino)-
CID 81978
Phenol, 4-[(phenylmethyl)amino]-, hydrochloride (1:1)
CID 16738613
5H-Dibenzb,fazepin-2-ol, 10,11-dihydro-5-2-methyl-3-(methylamino)propyl-
CID 53462006
2-(Anilinomethyl)phenol
CID 220804

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(N-benzylanilino)propylamino]methyl]phenol?
The IUPAC name of 3-[[3-(N-benzylanilino)propylamino]methyl]phenol (CID 44531805) is 3-[[3-(N-benzylanilino)propylamino]methyl]phenol.
What is the SMILES notation for 3-[[3-(N-benzylanilino)propylamino]methyl]phenol?
The canonical SMILES for 3-[[3-(N-benzylanilino)propylamino]methyl]phenol is Oc1cccc(CNCCCN(Cc2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[[3-(N-benzylanilino)propylamino]methyl]phenol?
The InChIKey is JIANROMZEUMFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c26-23-14-7-11-21(17-23)18-24-15-8-16-25(22-12-5-2-6-13-22)19-20-9-3-1-4-10-20/h1-7,9-14,17,24,26H,8,15-16,18-19H2.
What are the key properties of 3-[[3-(N-benzylanilino)propylamino]methyl]phenol?
3-[[3-(N-benzylanilino)propylamino]methyl]phenol has a molecular weight of 346.47 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(N-benzylanilino)propylamino]methyl]phenol is sourced from PubChem (CID 44531805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).