[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methanamine;hydrochloride

C22H24Cl4N2O2 — CID 146484293

IUPAC[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methanamine;hydrochloride
SMILESCC(C)(c1ccc(-c2cc(CN)on2)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1.Cl
InChIInChI=1S/C22H23Cl3N2O2.ClH/c1-22(2,16-10-18(24)21(19(25)11-16)28-9-3-8-23)15-6-4-14(5-7-15)20-12-17(13-26)29-27-20;/h4-7,10-12H,3,8-9,13,26H2,1-2H3;1H
InChIKeyXDPQDELHQJAIAV-UHFFFAOYSA-N
MW490.26 g/mol
LogP6.86
Rot. Bonds8

About [3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methanamine;hydrochloride

[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methanamine;hydrochloride (PubChem CID 146484293) has the molecular formula C22H24Cl4N2O2 and a molecular weight of 490.26 g/mol. Its IUPAC name is [3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methanamine;hydrochloride
PubChem CID146484293
Molecular FormulaC22H24Cl4N2O2
Molecular Weight490.26 g/mol
Exact Mass488.06
IUPAC Name[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methanamine;hydrochloride
SMILESCC(C)(c1ccc(-c2cc(CN)on2)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1.Cl
InChIInChI=1S/C22H23Cl3N2O2.ClH/c1-22(2,16-10-18(24)21(19(25)11-16)28-9-3-8-23)15-6-4-14(5-7-15)20-12-17(13-26)29-27-20;/h4-7,10-12H,3,8-9,13,26H2,1-2H3;1H
InChIKeyXDPQDELHQJAIAV-UHFFFAOYSA-N
XLogP6.86
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.26
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methanamine;hydrochloride?
The IUPAC name of [3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methanamine;hydrochloride (CID 146484293) is [3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methanamine;hydrochloride.
What is the SMILES notation for [3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methanamine;hydrochloride?
The canonical SMILES for [3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methanamine;hydrochloride is CC(C)(c1ccc(-c2cc(CN)on2)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1.Cl.
What is the InChIKey of [3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methanamine;hydrochloride?
The InChIKey is XDPQDELHQJAIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl3N2O2.ClH/c1-22(2,16-10-18(24)21(19(25)11-16)28-9-3-8-23)15-6-4-14(5-7-15)20-12-17(13-26)29-27-20;/h4-7,10-12H,3,8-9,13,26H2,1-2H3;1H.
What are the key properties of [3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methanamine;hydrochloride?
[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methanamine;hydrochloride has a molecular weight of 490.26 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methanamine;hydrochloride is sourced from PubChem (CID 146484293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).