2-chloro-4-[[3-(dimethylamino)propyl-[(4-methoxyphenyl)methyl]amino]methyl]phenol

C20H27ClN2O2 — CID 142098899

IUPAC2-chloro-4-[[3-(dimethylamino)propyl-[(4-methoxyphenyl)methyl]amino]methyl]phenol
SMILESCOc1ccc(CN(CCCN(C)C)Cc2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C20H27ClN2O2/c1-22(2)11-4-12-23(14-16-5-8-18(25-3)9-6-16)15-17-7-10-20(24)19(21)13-17/h5-10,13,24H,4,11-12,14-15H2,1-3H3
InChIKeyJKKLCWXVSGUAOJ-UHFFFAOYSA-N
MW362.90 g/mol
LogP4.01
Rot. Bonds9

About 2-chloro-4-[[3-(dimethylamino)propyl-[(4-methoxyphenyl)methyl]amino]methyl]phenol

2-chloro-4-[[3-(dimethylamino)propyl-[(4-methoxyphenyl)methyl]amino]methyl]phenol (PubChem CID 142098899) has the molecular formula C20H27ClN2O2 and a molecular weight of 362.90 g/mol. Its IUPAC name is 2-chloro-4-[[3-(dimethylamino)propyl-[(4-methoxyphenyl)methyl]amino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[[3-(dimethylamino)propyl-[(4-methoxyphenyl)methyl]amino]methyl]phenol
PubChem CID142098899
Molecular FormulaC20H27ClN2O2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC Name2-chloro-4-[[3-(dimethylamino)propyl-[(4-methoxyphenyl)methyl]amino]methyl]phenol
SMILESCOc1ccc(CN(CCCN(C)C)Cc2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C20H27ClN2O2/c1-22(2)11-4-12-23(14-16-5-8-18(25-3)9-6-16)15-17-7-10-20(24)19(21)13-17/h5-10,13,24H,4,11-12,14-15H2,1-3H3
InChIKeyJKKLCWXVSGUAOJ-UHFFFAOYSA-N
XLogP4.01
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[(dimethylamino)methyl]phenol
CID 4289948
2-chloro-4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol
CID 82981146
N'-benzyl-N'-[(3-chloro-4-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine
CID 20766140
2-chloro-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenol
CID 82982520
4-[[3-(diethylamino)propyl-ethylamino]methyl]-2-methoxyphenol
CID 102999096
4-[[2-[benzyl(methyl)amino]ethyl-methylamino]methyl]-2-chlorophenol
CID 142099011
N-butyl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 6422491
2-chloro-4-[[2-[(3,4-dichlorophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenol
CID 142099000
N'-[(4-chlorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine;oxalic acid
CID 2845951
3-[(3-chloro-4-hydroxyphenyl)methyl-hexylamino]propanenitrile
CID 142099016
ethane;1-(6-methoxynaphthalen-2-yl)-N,N-dimethylmethanamine
CID 142950158
N-[3-(dimethylamino)propyl]-2-hydroxy-5-methoxy-N-methylbenzamide
CID 63699177

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-(dimethylamino)propyl-[(4-methoxyphenyl)methyl]amino]methyl]phenol?
The IUPAC name of 2-chloro-4-[[3-(dimethylamino)propyl-[(4-methoxyphenyl)methyl]amino]methyl]phenol (CID 142098899) is 2-chloro-4-[[3-(dimethylamino)propyl-[(4-methoxyphenyl)methyl]amino]methyl]phenol.
What is the SMILES notation for 2-chloro-4-[[3-(dimethylamino)propyl-[(4-methoxyphenyl)methyl]amino]methyl]phenol?
The canonical SMILES for 2-chloro-4-[[3-(dimethylamino)propyl-[(4-methoxyphenyl)methyl]amino]methyl]phenol is COc1ccc(CN(CCCN(C)C)Cc2ccc(O)c(Cl)c2)cc1.
What is the InChIKey of 2-chloro-4-[[3-(dimethylamino)propyl-[(4-methoxyphenyl)methyl]amino]methyl]phenol?
The InChIKey is JKKLCWXVSGUAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2/c1-22(2)11-4-12-23(14-16-5-8-18(25-3)9-6-16)15-17-7-10-20(24)19(21)13-17/h5-10,13,24H,4,11-12,14-15H2,1-3H3.
What are the key properties of 2-chloro-4-[[3-(dimethylamino)propyl-[(4-methoxyphenyl)methyl]amino]methyl]phenol?
2-chloro-4-[[3-(dimethylamino)propyl-[(4-methoxyphenyl)methyl]amino]methyl]phenol has a molecular weight of 362.90 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-(dimethylamino)propyl-[(4-methoxyphenyl)methyl]amino]methyl]phenol is sourced from PubChem (CID 142098899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).