N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine

C22H29ClFNO3 — CID 17208929

IUPACN-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine
SMILESCCOc1cc(CNCCCOC(C)C)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C22H29ClFNO3/c1-4-26-21-13-18(14-25-10-5-11-27-16(2)3)12-20(23)22(21)28-15-17-6-8-19(24)9-7-17/h6-9,12-13,16,25H,4-5,10-11,14-15H2,1-3H3
InChIKeyVDLPFWWFIBQIRK-UHFFFAOYSA-N
MW409.93 g/mol
LogP5.36
Rot. Bonds12

About N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine

N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 17208929) has the molecular formula C22H29ClFNO3 and a molecular weight of 409.93 g/mol. Its IUPAC name is N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine
PubChem CID17208929
Molecular FormulaC22H29ClFNO3
Molecular Weight409.93 g/mol
Exact Mass409.18
IUPAC NameN-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine
SMILESCCOc1cc(CNCCCOC(C)C)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C22H29ClFNO3/c1-4-26-21-13-18(14-25-10-5-11-27-16(2)3)12-20(23)22(21)28-15-17-6-8-19(24)9-7-17/h6-9,12-13,16,25H,4-5,10-11,14-15H2,1-3H3
InChIKeyVDLPFWWFIBQIRK-UHFFFAOYSA-N
XLogP5.36
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.93
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine 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-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17290637
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17331251
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718644
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17293039
2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethanol
CID 2200261
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215065
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 4716543
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291328
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208514
N',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214593
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720819
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 17209331

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine (CID 17208929) is N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine is CCOc1cc(CNCCCOC(C)C)cc(Cl)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is VDLPFWWFIBQIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFNO3/c1-4-26-21-13-18(14-25-10-5-11-27-16(2)3)12-20(23)22(21)28-15-17-6-8-19(24)9-7-17/h6-9,12-13,16,25H,4-5,10-11,14-15H2,1-3H3.
What are the key properties of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine?
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 409.93 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 17208929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).