3-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-N,N-dipropylpropan-1-amine

C28H41Cl2NO2 — CID 170379967

IUPAC3-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-N,N-dipropylpropan-1-amine
SMILESCCCN(CCC)CCCOc1ccc(C(C)(C)c2cc(C)c(OCCCCl)c(Cl)c2)cc1
InChIInChI=1S/C28H41Cl2NO2/c1-6-15-31(16-7-2)17-9-19-32-25-12-10-23(11-13-25)28(4,5)24-20-22(3)27(26(30)21-24)33-18-8-14-29/h10-13,20-21H,6-9,14-19H2,1-5H3
InChIKeyWNOAWZYOEOBQIA-UHFFFAOYSA-N
MW494.55 g/mol
LogP7.87
Rot. Bonds15

About 3-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-N,N-dipropylpropan-1-amine

3-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-N,N-dipropylpropan-1-amine (PubChem CID 170379967) has the molecular formula C28H41Cl2NO2 and a molecular weight of 494.55 g/mol. Its IUPAC name is 3-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-N,N-dipropylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-N,N-dipropylpropan-1-amine
PubChem CID170379967
Molecular FormulaC28H41Cl2NO2
Molecular Weight494.55 g/mol
Exact Mass493.25
IUPAC Name3-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-N,N-dipropylpropan-1-amine
SMILESCCCN(CCC)CCCOc1ccc(C(C)(C)c2cc(C)c(OCCCCl)c(Cl)c2)cc1
InChIInChI=1S/C28H41Cl2NO2/c1-6-15-31(16-7-2)17-9-19-32-25-12-10-23(11-13-25)28(4,5)24-20-22(3)27(26(30)21-24)33-18-8-14-29/h10-13,20-21H,6-9,14-19H2,1-5H3
InChIKeyWNOAWZYOEOBQIA-UHFFFAOYSA-N
XLogP7.87
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-N,N-dipropylpropan-1-amine?
The IUPAC name of 3-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-N,N-dipropylpropan-1-amine (CID 170379967) is 3-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-N,N-dipropylpropan-1-amine.
What is the SMILES notation for 3-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-N,N-dipropylpropan-1-amine?
The canonical SMILES for 3-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-N,N-dipropylpropan-1-amine is CCCN(CCC)CCCOc1ccc(C(C)(C)c2cc(C)c(OCCCCl)c(Cl)c2)cc1.
What is the InChIKey of 3-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-N,N-dipropylpropan-1-amine?
The InChIKey is WNOAWZYOEOBQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41Cl2NO2/c1-6-15-31(16-7-2)17-9-19-32-25-12-10-23(11-13-25)28(4,5)24-20-22(3)27(26(30)21-24)33-18-8-14-29/h10-13,20-21H,6-9,14-19H2,1-5H3.
What are the key properties of 3-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-N,N-dipropylpropan-1-amine?
3-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-N,N-dipropylpropan-1-amine has a molecular weight of 494.55 g/mol, XLogP of 7.87, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-N,N-dipropylpropan-1-amine is sourced from PubChem (CID 170379967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).