3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine

C22H29ClFNO3 — CID 17207705

IUPAC3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
SMILESCCCCOCCCNCc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C22H29ClFNO3/c1-3-4-11-27-12-5-10-25-15-18-13-20(23)22(21(14-18)26-2)28-16-17-6-8-19(24)9-7-17/h6-9,13-14,25H,3-5,10-12,15-16H2,1-2H3
InChIKeyBPKZTORWFQOMSR-UHFFFAOYSA-N
MW409.93 g/mol
LogP5.36
Rot. Bonds13

About 3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine

3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine (PubChem CID 17207705) has the molecular formula C22H29ClFNO3 and a molecular weight of 409.93 g/mol. Its IUPAC name is 3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
PubChem CID17207705
Molecular FormulaC22H29ClFNO3
Molecular Weight409.93 g/mol
Exact Mass409.18
IUPAC Name3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
SMILESCCCCOCCCNCc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C22H29ClFNO3/c1-3-4-11-27-12-5-10-25-15-18-13-20(23)22(21(14-18)26-2)28-16-17-6-8-19(24)9-7-17/h6-9,13-14,25H,3-5,10-12,15-16H2,1-2H3
InChIKeyBPKZTORWFQOMSR-UHFFFAOYSA-N
XLogP5.36
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
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'}

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Related Compounds

N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289491
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 17209331
N'-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine dichloride
CID 21233350
3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 17207747
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17290637
3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 17207701
3-butoxy-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 17207881
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17293099
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17331251
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17055583
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332647
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 4716931

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine (CID 17207705) is 3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine is CCCCOCCCNCc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of 3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine?
The InChIKey is BPKZTORWFQOMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFNO3/c1-3-4-11-27-12-5-10-25-15-18-13-20(23)22(21(14-18)26-2)28-16-17-6-8-19(24)9-7-17/h6-9,13-14,25H,3-5,10-12,15-16H2,1-2H3.
What are the key properties of 3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine?
3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine has a molecular weight of 409.93 g/mol, XLogP of 5.36, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 17207705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).