[3-[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenyl]-1,2-oxazol-5-yl]methanamine

C22H23Cl3N2O2 — CID 146485148

IUPAC[3-[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenyl]-1,2-oxazol-5-yl]methanamine
SMILESC[C@H](Cc1ccc(-c2cc(CN)on2)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1
InChIInChI=1S/C22H23Cl3N2O2/c1-14(17-10-19(24)22(20(25)11-17)28-8-2-7-23)9-15-3-5-16(6-4-15)21-12-18(13-26)29-27-21/h3-6,10-12,14H,2,7-9,13,26H2,1H3/t14-/m1/s1
InChIKeyXRPPWLCKBFLGKS-CQSZACIVSA-N
MW453.80 g/mol
LogP6.46
Rot. Bonds9

About [3-[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenyl]-1,2-oxazol-5-yl]methanamine

[3-[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenyl]-1,2-oxazol-5-yl]methanamine (PubChem CID 146485148) has the molecular formula C22H23Cl3N2O2 and a molecular weight of 453.80 g/mol. Its IUPAC name is [3-[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenyl]-1,2-oxazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenyl]-1,2-oxazol-5-yl]methanamine
PubChem CID146485148
Molecular FormulaC22H23Cl3N2O2
Molecular Weight453.80 g/mol
Exact Mass452.08
IUPAC Name[3-[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenyl]-1,2-oxazol-5-yl]methanamine
SMILESC[C@H](Cc1ccc(-c2cc(CN)on2)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1
InChIInChI=1S/C22H23Cl3N2O2/c1-14(17-10-19(24)22(20(25)11-17)28-8-2-7-23)9-15-3-5-16(6-4-15)21-12-18(13-26)29-27-21/h3-6,10-12,14H,2,7-9,13,26H2,1H3/t14-/m1/s1
InChIKeyXRPPWLCKBFLGKS-CQSZACIVSA-N
XLogP6.46
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.80
LogP ≤ 56.46
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-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenyl]-1,2-oxazol-5-yl]methanamine?
The IUPAC name of [3-[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenyl]-1,2-oxazol-5-yl]methanamine (CID 146485148) is [3-[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenyl]-1,2-oxazol-5-yl]methanamine.
What is the SMILES notation for [3-[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenyl]-1,2-oxazol-5-yl]methanamine?
The canonical SMILES for [3-[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenyl]-1,2-oxazol-5-yl]methanamine is C[C@H](Cc1ccc(-c2cc(CN)on2)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1.
What is the InChIKey of [3-[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenyl]-1,2-oxazol-5-yl]methanamine?
The InChIKey is XRPPWLCKBFLGKS-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23Cl3N2O2/c1-14(17-10-19(24)22(20(25)11-17)28-8-2-7-23)9-15-3-5-16(6-4-15)21-12-18(13-26)29-27-21/h3-6,10-12,14H,2,7-9,13,26H2,1H3/t14-/m1/s1.
What are the key properties of [3-[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenyl]-1,2-oxazol-5-yl]methanamine?
[3-[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenyl]-1,2-oxazol-5-yl]methanamine has a molecular weight of 453.80 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenyl]-1,2-oxazol-5-yl]methanamine is sourced from PubChem (CID 146485148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).