4-[[benzyl-[3-(diethylamino)propyl]amino]methyl]-2,3-dichlorophenol

C21H28Cl2N2O — CID 142098913

IUPAC4-[[benzyl-[3-(diethylamino)propyl]amino]methyl]-2,3-dichlorophenol
SMILESCCN(CC)CCCN(Cc1ccccc1)Cc1ccc(O)c(Cl)c1Cl
InChIInChI=1S/C21H28Cl2N2O/c1-3-24(4-2)13-8-14-25(15-17-9-6-5-7-10-17)16-18-11-12-19(26)21(23)20(18)22/h5-7,9-12,26H,3-4,8,13-16H2,1-2H3
InChIKeyAFRSACQFUFUVMK-UHFFFAOYSA-N
MW395.37 g/mol
LogP5.43
Rot. Bonds10

About 4-[[benzyl-[3-(diethylamino)propyl]amino]methyl]-2,3-dichlorophenol

4-[[benzyl-[3-(diethylamino)propyl]amino]methyl]-2,3-dichlorophenol (PubChem CID 142098913) has the molecular formula C21H28Cl2N2O and a molecular weight of 395.37 g/mol. Its IUPAC name is 4-[[benzyl-[3-(diethylamino)propyl]amino]methyl]-2,3-dichlorophenol.

Molecular Properties

Compound Name4-[[benzyl-[3-(diethylamino)propyl]amino]methyl]-2,3-dichlorophenol
PubChem CID142098913
Molecular FormulaC21H28Cl2N2O
Molecular Weight395.37 g/mol
Exact Mass394.16
IUPAC Name4-[[benzyl-[3-(diethylamino)propyl]amino]methyl]-2,3-dichlorophenol
SMILESCCN(CC)CCCN(Cc1ccccc1)Cc1ccc(O)c(Cl)c1Cl
InChIInChI=1S/C21H28Cl2N2O/c1-3-24(4-2)13-8-14-25(15-17-9-6-5-7-10-17)16-18-11-12-19(26)21(23)20(18)22/h5-7,9-12,26H,3-4,8,13-16H2,1-2H3
InChIKeyAFRSACQFUFUVMK-UHFFFAOYSA-N
XLogP5.43
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.37
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[benzyl-[3-(diethylamino)propyl]amino]methyl]-2,3-dichlorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N,N',N'-tetrabenzylpentane-1,5-diamine
CID 134925977
4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol
CID 102991610
N,N-dibenzyldodecan-1-amine
CID 11508874
5-[benzyl(ethyl)amino]pentan-2-one
CID 62050785
N'-benzyl-N'-[(2,3-dichlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine
CID 20628585
N,N-dibenzylpropan-1-amine
CID 10840212
N-benzyl-N-ethylethanamine;ethene
CID 174895763
N-benzyl-N-ethylethanamine;methanethiol
CID 142975470
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892
2-[(dibenzylamino)methyl]-4,5-dimethylphenol
CID 71582739
N,N-diethyl-3-phenylpropan-1-amine;hydrate
CID 172794416
N,N-dibenzyl-3-phenylpropan-1-amine
CID 3867567

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl-[3-(diethylamino)propyl]amino]methyl]-2,3-dichlorophenol?
The IUPAC name of 4-[[benzyl-[3-(diethylamino)propyl]amino]methyl]-2,3-dichlorophenol (CID 142098913) is 4-[[benzyl-[3-(diethylamino)propyl]amino]methyl]-2,3-dichlorophenol.
What is the SMILES notation for 4-[[benzyl-[3-(diethylamino)propyl]amino]methyl]-2,3-dichlorophenol?
The canonical SMILES for 4-[[benzyl-[3-(diethylamino)propyl]amino]methyl]-2,3-dichlorophenol is CCN(CC)CCCN(Cc1ccccc1)Cc1ccc(O)c(Cl)c1Cl.
What is the InChIKey of 4-[[benzyl-[3-(diethylamino)propyl]amino]methyl]-2,3-dichlorophenol?
The InChIKey is AFRSACQFUFUVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N2O/c1-3-24(4-2)13-8-14-25(15-17-9-6-5-7-10-17)16-18-11-12-19(26)21(23)20(18)22/h5-7,9-12,26H,3-4,8,13-16H2,1-2H3.
What are the key properties of 4-[[benzyl-[3-(diethylamino)propyl]amino]methyl]-2,3-dichlorophenol?
4-[[benzyl-[3-(diethylamino)propyl]amino]methyl]-2,3-dichlorophenol has a molecular weight of 395.37 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl-[3-(diethylamino)propyl]amino]methyl]-2,3-dichlorophenol is sourced from PubChem (CID 142098913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).