4-[2-chloro-4-[[3-chloro-4-[5-(diethylamino)pentan-2-yloxy]phenyl]methyl]phenoxy]-N,N-diethylpentan-1-amine

C31H48Cl2N2O2 — CID 58806963

IUPAC4-[2-chloro-4-[[3-chloro-4-[5-(diethylamino)pentan-2-yloxy]phenyl]methyl]phenoxy]-N,N-diethylpentan-1-amine
SMILESCCN(CC)CCCC(C)Oc1ccc(Cc2ccc(OC(C)CCCN(CC)CC)c(Cl)c2)cc1Cl
InChIInChI=1S/C31H48Cl2N2O2/c1-7-34(8-2)19-11-13-24(5)36-30-17-15-26(22-28(30)32)21-27-16-18-31(29(33)23-27)37-25(6)14-12-20-35(9-3)10-4/h15-18,22-25H,7-14,19-21H2,1-6H3
InChIKeyWNHRPNAHXLGVIQ-UHFFFAOYSA-N
MW551.64 g/mol
LogP8.36
Rot. Bonds18

About 4-[2-chloro-4-[[3-chloro-4-[5-(diethylamino)pentan-2-yloxy]phenyl]methyl]phenoxy]-N,N-diethylpentan-1-amine

4-[2-chloro-4-[[3-chloro-4-[5-(diethylamino)pentan-2-yloxy]phenyl]methyl]phenoxy]-N,N-diethylpentan-1-amine (PubChem CID 58806963) has the molecular formula C31H48Cl2N2O2 and a molecular weight of 551.64 g/mol. Its IUPAC name is 4-[2-chloro-4-[[3-chloro-4-[5-(diethylamino)pentan-2-yloxy]phenyl]methyl]phenoxy]-N,N-diethylpentan-1-amine.

Molecular Properties

Compound Name4-[2-chloro-4-[[3-chloro-4-[5-(diethylamino)pentan-2-yloxy]phenyl]methyl]phenoxy]-N,N-diethylpentan-1-amine
PubChem CID58806963
Molecular FormulaC31H48Cl2N2O2
Molecular Weight551.64 g/mol
Exact Mass550.31
IUPAC Name4-[2-chloro-4-[[3-chloro-4-[5-(diethylamino)pentan-2-yloxy]phenyl]methyl]phenoxy]-N,N-diethylpentan-1-amine
SMILESCCN(CC)CCCC(C)Oc1ccc(Cc2ccc(OC(C)CCCN(CC)CC)c(Cl)c2)cc1Cl
InChIInChI=1S/C31H48Cl2N2O2/c1-7-34(8-2)19-11-13-24(5)36-30-17-15-26(22-28(30)32)21-27-16-18-31(29(33)23-27)37-25(6)14-12-20-35(9-3)10-4/h15-18,22-25H,7-14,19-21H2,1-6H3
InChIKeyWNHRPNAHXLGVIQ-UHFFFAOYSA-N
XLogP8.36
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-chloro-4-[[3-chloro-4-[5-(diethylamino)pentan-2-yloxy]phenyl]methyl]phenoxy]-N,N-diethylpentan-1-amine with MolForge

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Related Compounds

(3-chloro-4-pentan-2-yloxyphenyl)methanol
CID 107892219
4-(2,4-dichlorophenoxy)pentan-1-amine
CID 62461001
3-chloro-4-[1-(diethylamino)propan-2-yloxy]aniline
CID 68817646
4-N-[(3,4-dichlorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine
CID 43080551
4-(2-chloro-4-fluorophenoxy)-N-ethylpentan-1-amine
CID 55078163
2-[4-(diethylamino)butan-2-yloxy]-4-methylaniline
CID 82037228
4-(4-bromo-2-chlorophenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 63498772
4-(2-chloro-4-fluorophenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 62451733
N'-[(3,4-dichlorophenyl)methyl]-N,N,N'-triethylethane-1,2-diamine
CID 2058180
[3-chloro-4-(4-methylpentoxy)phenyl]methanol
CID 83159020
[4-[[ethyl-[4-(2-ethyl-6-methylphenoxy)pentyl]amino]methyl]-3-propan-2-yloxyphenyl]methanol
CID 143103948
N'-[[4-(aminomethyl)-2-chlorophenyl]methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102991694

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[[3-chloro-4-[5-(diethylamino)pentan-2-yloxy]phenyl]methyl]phenoxy]-N,N-diethylpentan-1-amine?
The IUPAC name of 4-[2-chloro-4-[[3-chloro-4-[5-(diethylamino)pentan-2-yloxy]phenyl]methyl]phenoxy]-N,N-diethylpentan-1-amine (CID 58806963) is 4-[2-chloro-4-[[3-chloro-4-[5-(diethylamino)pentan-2-yloxy]phenyl]methyl]phenoxy]-N,N-diethylpentan-1-amine.
What is the SMILES notation for 4-[2-chloro-4-[[3-chloro-4-[5-(diethylamino)pentan-2-yloxy]phenyl]methyl]phenoxy]-N,N-diethylpentan-1-amine?
The canonical SMILES for 4-[2-chloro-4-[[3-chloro-4-[5-(diethylamino)pentan-2-yloxy]phenyl]methyl]phenoxy]-N,N-diethylpentan-1-amine is CCN(CC)CCCC(C)Oc1ccc(Cc2ccc(OC(C)CCCN(CC)CC)c(Cl)c2)cc1Cl.
What is the InChIKey of 4-[2-chloro-4-[[3-chloro-4-[5-(diethylamino)pentan-2-yloxy]phenyl]methyl]phenoxy]-N,N-diethylpentan-1-amine?
The InChIKey is WNHRPNAHXLGVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48Cl2N2O2/c1-7-34(8-2)19-11-13-24(5)36-30-17-15-26(22-28(30)32)21-27-16-18-31(29(33)23-27)37-25(6)14-12-20-35(9-3)10-4/h15-18,22-25H,7-14,19-21H2,1-6H3.
What are the key properties of 4-[2-chloro-4-[[3-chloro-4-[5-(diethylamino)pentan-2-yloxy]phenyl]methyl]phenoxy]-N,N-diethylpentan-1-amine?
4-[2-chloro-4-[[3-chloro-4-[5-(diethylamino)pentan-2-yloxy]phenyl]methyl]phenoxy]-N,N-diethylpentan-1-amine has a molecular weight of 551.64 g/mol, XLogP of 8.36, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[[3-chloro-4-[5-(diethylamino)pentan-2-yloxy]phenyl]methyl]phenoxy]-N,N-diethylpentan-1-amine is sourced from PubChem (CID 58806963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).