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'}

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

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Related Compounds

(2R)-1-chloro-3-[2,6-dichloro-4-[2-[4-[3-(dipropylamino)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 170377920
3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol
CID 145382547
1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one
CID 161088782
3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-nitroso-N,N-dipropylpropan-1-amine
CID 166879142
1-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-one
CID 158661519
5-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1H-imidazole
CID 146484352
1-(3-chloropropoxy)-4-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene
CID 121289647
(Z)-1-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]propyl]amino]prop-1-en-2-amine;ethane
CID 145119454
1-chloro-3-[2,6-dichloro-4-[2-[4-(4-fluorobutoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 145382428
methyl 4-[4-[2-(4-butoxy-3-chloro-5-methylphenyl)propan-2-yl]phenoxy]-4,4-difluoro-3,3-dihydroxy-2-methoxybutanoate
CID 155154752
3-(4-bromophenoxy)-N,N-dipropylpropan-1-amine
CID 5262100
ethyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate
CID 146520530

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).